3-cyclopentyl-3-(3,4,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)propanenitrile;2-[1-ethylsulfonyl-3-(3,4,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-(3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)azetidin-3-yl]acetonitrile;3-methyl-1-(3-methylazetidin-1-yl)-2-(3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butan-1-one

C77H80N20O5S2 — CID 161472327

IUPAC3-cyclopentyl-3-(3,4,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)propanenitrile;2-[1-ethylsulfonyl-3-(3,4,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-(3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)azetidin-3-yl]acetonitrile;3-methyl-1-(3-methylazetidin-1-yl)-2-(3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butan-1-one
SMILESCC1CN(C(=O)C(C(C)C)n2cc3c(n2)-c2ccnc4c2C(=CC4)C3)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc3c(n2)-c2ccnc4c2C(=CC4)C3)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc3c(n2)-c2ncnc4c2C(=CC4)C3)C1.N#CCC(C1CCCC1)n1cc2c(n1)-c1ncnc3c1C(=CC3)C2
InChIInChI=1S/C21H24N4O.C19H19N5O2S.C19H19N5.C18H18N6O2S/c1-12(2)20(21(26)24-9-13(3)10-24)25-11-15-8-14-4-5-17-18(14)16(6-7-22-17)19(15)23-25;1-2-27(25,26)23-11-19(12-23,6-7-20)24-10-14-9-13-3-4-16-17(13)15(5-8-21-16)18(14)22-24;20-8-7-16(12-3-1-2-4-12)24-10-14-9-13-5-6-15-17(13)19(18(14)23-24)22-11-21-15;1-2-27(25,26)23-9-18(10-23,5-6-19)24-8-13-7-12-3-4-14-15(12)17(16(13)22-24)21-11-20-14/h4,6-7,11-13,20H,5,8-10H2,1-3H3;3,5,8,10H,2,4,6,9,11-12H2,1H3;5,10-12,16H,1-4,6-7,9H2;3,8,11H,2,4-5,7,9-10H2,1H3
InChIKeyWDGHWLSMJFEBRS-UHFFFAOYSA-N
MW1429.76 g/mol
LogP9.42
Rot. Bonds14

About 3-cyclopentyl-3-(3,4,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)propanenitrile;2-[1-ethylsulfonyl-3-(3,4,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-(3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)azetidin-3-yl]acetonitrile;3-methyl-1-(3-methylazetidin-1-yl)-2-(3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butan-1-one

3-cyclopentyl-3-(3,4,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)propanenitrile;2-[1-ethylsulfonyl-3-(3,4,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-(3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)azetidin-3-yl]acetonitrile;3-methyl-1-(3-methylazetidin-1-yl)-2-(3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butan-1-one (PubChem CID 161472327) has the molecular formula C77H80N20O5S2 and a molecular weight of 1429.76 g/mol. Its IUPAC name is 3-cyclopentyl-3-(3,4,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)propanenitrile;2-[1-ethylsulfonyl-3-(3,4,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-(3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)azetidin-3-yl]acetonitrile;3-methyl-1-(3-methylazetidin-1-yl)-2-(3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butan-1-one.

Molecular Properties

Compound Name3-cyclopentyl-3-(3,4,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)propanenitrile;2-[1-ethylsulfonyl-3-(3,4,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-(3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)azetidin-3-yl]acetonitrile;3-methyl-1-(3-methylazetidin-1-yl)-2-(3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butan-1-one
PubChem CID161472327
Molecular FormulaC77H80N20O5S2
Molecular Weight1429.76 g/mol
Exact Mass1428.61
IUPAC Name3-cyclopentyl-3-(3,4,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)propanenitrile;2-[1-ethylsulfonyl-3-(3,4,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-(3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)azetidin-3-yl]acetonitrile;3-methyl-1-(3-methylazetidin-1-yl)-2-(3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butan-1-one
SMILESCC1CN(C(=O)C(C(C)C)n2cc3c(n2)-c2ccnc4c2C(=CC4)C3)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc3c(n2)-c2ccnc4c2C(=CC4)C3)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc3c(n2)-c2ncnc4c2C(=CC4)C3)C1.N#CCC(C1CCCC1)n1cc2c(n1)-c1ncnc3c1C(=CC3)C2
InChIInChI=1S/C21H24N4O.C19H19N5O2S.C19H19N5.C18H18N6O2S/c1-12(2)20(21(26)24-9-13(3)10-24)25-11-15-8-14-4-5-17-18(14)16(6-7-22-17)19(15)23-25;1-2-27(25,26)23-11-19(12-23,6-7-20)24-10-14-9-13-3-4-16-17(13)15(5-8-21-16)18(14)22-24;20-8-7-16(12-3-1-2-4-12)24-10-14-9-13-5-6-15-17(13)19(18(14)23-24)22-11-21-15;1-2-27(25,26)23-9-18(10-23,5-6-19)24-8-13-7-12-3-4-14-15(12)17(16(13)22-24)21-11-20-14/h4,6-7,11-13,20H,5,8-10H2,1-3H3;3,5,8,10H,2,4,6,9,11-12H2,1H3;5,10-12,16H,1-4,6-7,9H2;3,8,11H,2,4-5,7,9-10H2,1H3
InChIKeyWDGHWLSMJFEBRS-UHFFFAOYSA-N
XLogP9.42
TPSA315.06 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001429.76
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Analyze 3-cyclopentyl-3-(3,4,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)propanenitrile;2-[1-ethylsulfonyl-3-(3,4,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-(3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)azetidin-3-yl]acetonitrile;3-methyl-1-(3-methylazetidin-1-yl)-2-(3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-3-(3,4,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)propanenitrile;2-[1-ethylsulfonyl-3-(3,4,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-(3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)azetidin-3-yl]acetonitrile;3-methyl-1-(3-methylazetidin-1-yl)-2-(3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butan-1-one?
The IUPAC name of 3-cyclopentyl-3-(3,4,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)propanenitrile;2-[1-ethylsulfonyl-3-(3,4,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-(3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)azetidin-3-yl]acetonitrile;3-methyl-1-(3-methylazetidin-1-yl)-2-(3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butan-1-one (CID 161472327) is 3-cyclopentyl-3-(3,4,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)propanenitrile;2-[1-ethylsulfonyl-3-(3,4,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-(3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)azetidin-3-yl]acetonitrile;3-methyl-1-(3-methylazetidin-1-yl)-2-(3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butan-1-one.
What is the SMILES notation for 3-cyclopentyl-3-(3,4,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)propanenitrile;2-[1-ethylsulfonyl-3-(3,4,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-(3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)azetidin-3-yl]acetonitrile;3-methyl-1-(3-methylazetidin-1-yl)-2-(3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butan-1-one?
The canonical SMILES for 3-cyclopentyl-3-(3,4,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)propanenitrile;2-[1-ethylsulfonyl-3-(3,4,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-(3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)azetidin-3-yl]acetonitrile;3-methyl-1-(3-methylazetidin-1-yl)-2-(3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butan-1-one is CC1CN(C(=O)C(C(C)C)n2cc3c(n2)-c2ccnc4c2C(=CC4)C3)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc3c(n2)-c2ccnc4c2C(=CC4)C3)C1.CCS(=O)(=O)N1CC(CC#N)(n2cc3c(n2)-c2ncnc4c2C(=CC4)C3)C1.N#CCC(C1CCCC1)n1cc2c(n1)-c1ncnc3c1C(=CC3)C2.
What is the InChIKey of 3-cyclopentyl-3-(3,4,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)propanenitrile;2-[1-ethylsulfonyl-3-(3,4,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-(3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)azetidin-3-yl]acetonitrile;3-methyl-1-(3-methylazetidin-1-yl)-2-(3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butan-1-one?
The InChIKey is WDGHWLSMJFEBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O.C19H19N5O2S.C19H19N5.C18H18N6O2S/c1-12(2)20(21(26)24-9-13(3)10-24)25-11-15-8-14-4-5-17-18(14)16(6-7-22-17)19(15)23-25;1-2-27(25,26)23-11-19(12-23,6-7-20)24-10-14-9-13-3-4-16-17(13)15(5-8-21-16)18(14)22-24;20-8-7-16(12-3-1-2-4-12)24-10-14-9-13-5-6-15-17(13)19(18(14)23-24)22-11-21-15;1-2-27(25,26)23-9-18(10-23,5-6-19)24-8-13-7-12-3-4-14-15(12)17(16(13)22-24)21-11-20-14/h4,6-7,11-13,20H,5,8-10H2,1-3H3;3,5,8,10H,2,4,6,9,11-12H2,1H3;5,10-12,16H,1-4,6-7,9H2;3,8,11H,2,4-5,7,9-10H2,1H3.
What are the key properties of 3-cyclopentyl-3-(3,4,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)propanenitrile;2-[1-ethylsulfonyl-3-(3,4,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-(3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)azetidin-3-yl]acetonitrile;3-methyl-1-(3-methylazetidin-1-yl)-2-(3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butan-1-one?
3-cyclopentyl-3-(3,4,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)propanenitrile;2-[1-ethylsulfonyl-3-(3,4,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-(3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)azetidin-3-yl]acetonitrile;3-methyl-1-(3-methylazetidin-1-yl)-2-(3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butan-1-one has a molecular weight of 1429.76 g/mol, XLogP of 9.42, 14 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-3-(3,4,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)propanenitrile;2-[1-ethylsulfonyl-3-(3,4,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2,5,8,11(15),12-hexaen-4-yl)azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-(3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)azetidin-3-yl]acetonitrile;3-methyl-1-(3-methylazetidin-1-yl)-2-(3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)butan-1-one is sourced from PubChem (CID 161472327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).