(3S)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3R)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3S)-3-cyclopentyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[(1R)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;5-(1-cyclopentylpropyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene

C115H109N21O3 — CID 158305913

IUPAC(3S)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3R)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3S)-3-cyclopentyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[(1R)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;5-(1-cyclopentylpropyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene
SMILESC=c1c2c3c(nccc3c3cn([C@@H](CC#N)C4CCCC4)nc13)CC=2.C=c1c2c3c(nccc3c3cn([C@H](CC#N)C4CCCC4)nc13)CC=2.C=c1c2c3c(nccc3c3cn[nH]c13)CC=2.CCC(C1CCCC1)n1ncc2c1C(=O)C1=CCc3nccc-2c31.CC[C@H](C1CCCC1)n1ncc2c1C(=O)C1=CCc3nccc-2c31.N#CC[C@@H](C1CCCC1)n1ncc2c1C(=O)C1=CCc3nccc-2c31
InChIInChI=1S/2C21H20N4.C20H18N4O.2C20H21N3O.C13H9N3/c2*1-13-15-6-7-18-20(15)16(9-11-23-18)17-12-25(24-21(13)17)19(8-10-22)14-4-2-3-5-14;21-9-7-17(12-3-1-2-4-12)24-19-15(11-23-24)13-8-10-22-16-6-5-14(18(13)16)20(19)25;2*1-2-17(12-5-3-4-6-12)23-19-15(11-22-23)13-9-10-21-16-8-7-14(18(13)16)20(19)24;1-7-8-2-3-11-12(8)9(4-5-14-11)10-6-15-16-13(7)10/h2*6,9,11-12,14,19H,1-5,7-8H2;5,8,10-12,17H,1-4,6-7H2;2*7,9-12,17H,2-6,8H2,1H3;2,4-6H,1,3H2,(H,15,16)/t2*19-;2*17-;;/m1001../s1
InChIKeyGNBQHIFWOBUTLN-BQVBCCTDSA-N
MW1833.28 g/mol
LogP18.98
Rot. Bonds15

About (3S)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3R)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3S)-3-cyclopentyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[(1R)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;5-(1-cyclopentylpropyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene

(3S)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3R)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3S)-3-cyclopentyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[(1R)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;5-(1-cyclopentylpropyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene (PubChem CID 158305913) has the molecular formula C115H109N21O3 and a molecular weight of 1833.28 g/mol. Its IUPAC name is (3S)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3R)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3S)-3-cyclopentyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[(1R)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;5-(1-cyclopentylpropyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene.

Molecular Properties

Compound Name(3S)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3R)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3S)-3-cyclopentyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[(1R)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;5-(1-cyclopentylpropyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene
PubChem CID158305913
Molecular FormulaC115H109N21O3
Molecular Weight1833.28 g/mol
Exact Mass1831.90
IUPAC Name(3S)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3R)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3S)-3-cyclopentyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[(1R)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;5-(1-cyclopentylpropyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene
SMILESC=c1c2c3c(nccc3c3cn([C@@H](CC#N)C4CCCC4)nc13)CC=2.C=c1c2c3c(nccc3c3cn([C@H](CC#N)C4CCCC4)nc13)CC=2.C=c1c2c3c(nccc3c3cn[nH]c13)CC=2.CCC(C1CCCC1)n1ncc2c1C(=O)C1=CCc3nccc-2c31.CC[C@H](C1CCCC1)n1ncc2c1C(=O)C1=CCc3nccc-2c31.N#CC[C@@H](C1CCCC1)n1ncc2c1C(=O)C1=CCc3nccc-2c31
InChIInChI=1S/2C21H20N4.C20H18N4O.2C20H21N3O.C13H9N3/c2*1-13-15-6-7-18-20(15)16(9-11-23-18)17-12-25(24-21(13)17)19(8-10-22)14-4-2-3-5-14;21-9-7-17(12-3-1-2-4-12)24-19-15(11-23-24)13-8-10-22-16-6-5-14(18(13)16)20(19)25;2*1-2-17(12-5-3-4-6-12)23-19-15(11-22-23)13-9-10-21-16-8-7-14(18(13)16)20(19)24;1-7-8-2-3-11-12(8)9(4-5-14-11)10-6-15-16-13(7)10/h2*6,9,11-12,14,19H,1-5,7-8H2;5,8,10-12,17H,1-4,6-7H2;2*7,9-12,17H,2-6,8H2,1H3;2,4-6H,1,3H2,(H,15,16)/t2*19-;2*17-;;/m1001../s1
InChIKeyGNBQHIFWOBUTLN-BQVBCCTDSA-N
XLogP18.98
TPSA317.70 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001833.28
LogP ≤ 518.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Analyze (3S)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3R)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3S)-3-cyclopentyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[(1R)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;5-(1-cyclopentylpropyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene with MolForge

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Related Compounds

5-(1-cyclopentylpropyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene;5-[(1R)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;5-[(1S)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;3-cyclopentyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;5-[1-(3-isocyanoazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;3-methyl-1-(3-methylazetidin-1-yl)-2-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butan-1-one
CID 157406136
[3-[6-methyl-4-(2-methylphenyl)-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone;[3-(6-methyl-4-phenyl-2-pyridinyl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone;3-[2-methyl-6-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]-4-pyridinyl]benzonitrile;4-[2-methyl-6-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]-4-pyridinyl]benzonitrile;[3-[6-methyl-4-(1H-pyrazol-5-yl)-2-pyridinyl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone;[3-(6-methyl-4-pyridin-4-yl-2-pyridinyl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 159577116
(3S)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3R)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;3-cyclopentyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene;7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene
CID 159792782
5-(5-amino-3-pyridinyl)-N-(4-cyanophenyl)-1H-indazole-3-carboxamide;5-(5-amino-3-pyridinyl)-N-(6-methyl-3-pyridinyl)-1H-indazole-3-carboxamide;5-(5-amino-3-pyridinyl)-N-phenyl-1H-indazole-3-carboxamide;N-(4-cyanophenyl)-5-pyridin-3-yl-1H-indazole-3-carboxamide;N-(6-methyl-3-pyridinyl)-5-pyridin-3-yl-1H-indazole-3-carboxamide
CID 160463087
(3R)-3-cyclopentyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,9,11,13-hexaen-4-yl)propanenitrile;(3R)-3-cyclopentyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,9,11,13-hexaen-5-yl)propanenitrile;(3S)-3-cyclopentyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,9,11,13-hexaen-5-yl)propanenitrile;3-cyclopentyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,9,11,13-hexaen-5-yl)propanenitrile;3-cyclopentyl-3-(4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,9,11,13-hexaen-4-yl)propanenitrile;5-[1-(3-isocyanoazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,9,11,13-hexaen-7-one;1-[3-methyl-2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,9,11,13-hexaen-4-yl)butanoyl]azetidine-3-carbonitrile
CID 161399540
(3S)-3-cyclopentyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,9,11,13-hexaen-4-yl)propanenitrile;3-cyclopentyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,9,11,13-hexaen-4-yl)propanenitrile;3-cyclopentyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,9,11,13-hexaen-5-yl)propanenitrile;bis(7-methoxy-4-(oxan-2-yl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,9,11,13-hexaene);4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,9,11,13-hexaen-7-one
CID 161817240
N-(4-cyanophenyl)-5-[5-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]-3-pyridinyl]-1H-indazole-3-carboxamide;N-[3-[(dimethylamino)methyl]phenyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide;5-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-3-pyridinyl]-N-phenyl-1H-indazole-3-carboxamide;(4-methylpiperazin-1-yl)-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]methanone;N-(1-methylpiperidin-4-yl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 162014378
1-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]-2-(1H-pyrazol-5-yl)ethanone;1-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]-2-pyridin-2-ylethanone;1-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]-2-pyridin-3-ylethanone;1-[7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]-2-pyridin-4-ylethanone
CID 164136318
2-azabicyclo[2.2.2]octan-2-amine;4-[(2Z)-2-(2-azabicyclo[2.2.2]octan-2-ylimino)-2-(6-methyl-2-pyridinyl)ethyl]quinoline-6-carbonitrile;4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-6-carbonitrile;bis(4-[4-(6-methyl-2-pyridinyl)-2,3-diazatricyclo[5.2.2.02,6]undeca-3,5-dien-5-yl]quinoline-6-carboxamide);4-[2-(6-methyl-2-pyridinyl)-2-oxoethyl]quinoline-6-carbonitrile;hydrochloride
CID 172964100
5-[1-(cyclopentylmethyl)pyrazol-4-yl]-6-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-N-methylpyridine-2-carboxamide;5-[1-(cyclopentylmethyl)pyrazol-4-yl]-6-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]pyridine-2-carbonitrile;5-[1-(cyclopentylmethyl)pyrazol-4-yl]-6-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]pyridine-2-carboxamide;5-[1-(cyclopentylmethyl)pyrazol-4-yl]-6-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)-N-methylpyridine-2-carboxamide;5-[1-(cyclopentylmethyl)pyrazol-4-yl]-6-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)pyridine-2-carboxamide;5-[1-(cyclopentylmethyl)pyrazol-4-yl]-N-methyl-6-(2-methyl-3-oxo-1H-isoindol-5-yl)pyridine-2-carboxamide;5-[1-(cyclopentylmethyl)pyrazol-4-yl]-6-(2-methyl-3-oxo-1H-isoindol-5-yl)pyridine-2-carboxamide
CID 173922944

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3R)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3S)-3-cyclopentyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[(1R)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;5-(1-cyclopentylpropyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene?
The IUPAC name of (3S)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3R)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3S)-3-cyclopentyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[(1R)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;5-(1-cyclopentylpropyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene (CID 158305913) is (3S)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3R)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3S)-3-cyclopentyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[(1R)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;5-(1-cyclopentylpropyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene.
What is the SMILES notation for (3S)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3R)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3S)-3-cyclopentyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[(1R)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;5-(1-cyclopentylpropyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene?
The canonical SMILES for (3S)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3R)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3S)-3-cyclopentyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[(1R)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;5-(1-cyclopentylpropyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene is C=c1c2c3c(nccc3c3cn([C@@H](CC#N)C4CCCC4)nc13)CC=2.C=c1c2c3c(nccc3c3cn([C@H](CC#N)C4CCCC4)nc13)CC=2.C=c1c2c3c(nccc3c3cn[nH]c13)CC=2.CCC(C1CCCC1)n1ncc2c1C(=O)C1=CCc3nccc-2c31.CC[C@H](C1CCCC1)n1ncc2c1C(=O)C1=CCc3nccc-2c31.N#CC[C@@H](C1CCCC1)n1ncc2c1C(=O)C1=CCc3nccc-2c31.
What is the InChIKey of (3S)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3R)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3S)-3-cyclopentyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[(1R)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;5-(1-cyclopentylpropyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene?
The InChIKey is GNBQHIFWOBUTLN-BQVBCCTDSA-N. The full InChI is InChI=1S/2C21H20N4.C20H18N4O.2C20H21N3O.C13H9N3/c2*1-13-15-6-7-18-20(15)16(9-11-23-18)17-12-25(24-21(13)17)19(8-10-22)14-4-2-3-5-14;21-9-7-17(12-3-1-2-4-12)24-19-15(11-23-24)13-8-10-22-16-6-5-14(18(13)16)20(19)25;2*1-2-17(12-5-3-4-6-12)23-19-15(11-22-23)13-9-10-21-16-8-7-14(18(13)16)20(19)24;1-7-8-2-3-11-12(8)9(4-5-14-11)10-6-15-16-13(7)10/h2*6,9,11-12,14,19H,1-5,7-8H2;5,8,10-12,17H,1-4,6-7H2;2*7,9-12,17H,2-6,8H2,1H3;2,4-6H,1,3H2,(H,15,16)/t2*19-;2*17-;;/m1001../s1.
What are the key properties of (3S)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3R)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3S)-3-cyclopentyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[(1R)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;5-(1-cyclopentylpropyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene?
(3S)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3R)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3S)-3-cyclopentyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[(1R)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;5-(1-cyclopentylpropyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene has a molecular weight of 1833.28 g/mol, XLogP of 18.98, 15 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3R)-3-cyclopentyl-3-(7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)propanenitrile;(3S)-3-cyclopentyl-3-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[(1R)-1-cyclopentylpropyl]-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;5-(1-cyclopentylpropyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;7-methylidene-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene is sourced from PubChem (CID 158305913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).