3-cyclopentyl-3-(7-oxo-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-(7-oxo-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;1-(7-methylidene-3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile

C76H62N20O7S — CID 158196182

IUPAC3-cyclopentyl-3-(7-oxo-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-(7-oxo-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;1-(7-methylidene-3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile
SMILESC=c1c2c3c(nccc3c3nn(C(=O)N4CC(C#N)C4)cc13)CC=2.CCS(=O)(=O)N1CC(CC#N)(n2cc3c(n2)-c2ccnc4c2C(=CC4)C3=O)C1.N#CC1CN(C(=O)C2(n3cc4c(n3)-c3ccnc5c3C(=CC5)C4=O)CC2)C1.N#CCC(C1CCCC1)n1cc2c(n1)-c1ncnc3c1C(=CC3)C2=O
InChIInChI=1S/C20H15N5O2.C19H17N5O3S.C19H17N5O.C18H13N5O/c21-7-11-8-24(9-11)19(27)20(4-5-20)25-10-14-17(23-25)12-3-6-22-15-2-1-13(16(12)15)18(14)26;1-2-28(26,27)23-10-19(11-23,6-7-20)24-9-14-17(22-24)12-5-8-21-15-4-3-13(16(12)15)18(14)25;20-8-7-15(11-3-1-2-4-11)24-9-13-17(23-24)18-16-12(19(13)25)5-6-14(16)21-10-22-18;1-10-12-2-3-15-16(12)13(4-5-20-15)17-14(10)9-23(21-17)18(24)22-7-11(6-19)8-22/h1,3,6,10-11H,2,4-5,8-9H2;3,5,8-9H,2,4,6,10-11H2,1H3;5,9-11,15H,1-4,6-7H2;2,4-5,9,11H,1,3,7-8H2
InChIKeyGAJDEYYKEIUPJR-UHFFFAOYSA-N
MW1399.53 g/mol
LogP6.78
Rot. Bonds9

About 3-cyclopentyl-3-(7-oxo-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-(7-oxo-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;1-(7-methylidene-3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile

3-cyclopentyl-3-(7-oxo-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-(7-oxo-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;1-(7-methylidene-3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile (PubChem CID 158196182) has the molecular formula C76H62N20O7S and a molecular weight of 1399.53 g/mol. Its IUPAC name is 3-cyclopentyl-3-(7-oxo-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-(7-oxo-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;1-(7-methylidene-3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name3-cyclopentyl-3-(7-oxo-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-(7-oxo-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;1-(7-methylidene-3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile
PubChem CID158196182
Molecular FormulaC76H62N20O7S
Molecular Weight1399.53 g/mol
Exact Mass1398.48
IUPAC Name3-cyclopentyl-3-(7-oxo-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-(7-oxo-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;1-(7-methylidene-3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile
SMILESC=c1c2c3c(nccc3c3nn(C(=O)N4CC(C#N)C4)cc13)CC=2.CCS(=O)(=O)N1CC(CC#N)(n2cc3c(n2)-c2ccnc4c2C(=CC4)C3=O)C1.N#CC1CN(C(=O)C2(n3cc4c(n3)-c3ccnc5c3C(=CC5)C4=O)CC2)C1.N#CCC(C1CCCC1)n1cc2c(n1)-c1ncnc3c1C(=CC3)C2=O
InChIInChI=1S/C20H15N5O2.C19H17N5O3S.C19H17N5O.C18H13N5O/c21-7-11-8-24(9-11)19(27)20(4-5-20)25-10-14-17(23-25)12-3-6-22-15-2-1-13(16(12)15)18(14)26;1-2-28(26,27)23-10-19(11-23,6-7-20)24-9-14-17(22-24)12-5-8-21-15-4-3-13(16(12)15)18(14)25;20-8-7-15(11-3-1-2-4-11)24-9-13-17(23-24)18-16-12(19(13)25)5-6-14(16)21-10-22-18;1-10-12-2-3-15-16(12)13(4-5-20-15)17-14(10)9-23(21-17)18(24)22-7-11(6-19)8-22/h1,3,6,10-11H,2,4-5,8-9H2;3,5,8-9H,2,4,6,10-11H2,1H3;5,9-11,15H,1-4,6-7H2;2,4-5,9,11H,1,3,7-8H2
InChIKeyGAJDEYYKEIUPJR-UHFFFAOYSA-N
XLogP6.78
TPSA360.10 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds9
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001399.53
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze 3-cyclopentyl-3-(7-oxo-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-(7-oxo-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;1-(7-methylidene-3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-3-(7-oxo-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-(7-oxo-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;1-(7-methylidene-3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile?
The IUPAC name of 3-cyclopentyl-3-(7-oxo-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-(7-oxo-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;1-(7-methylidene-3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile (CID 158196182) is 3-cyclopentyl-3-(7-oxo-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-(7-oxo-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;1-(7-methylidene-3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile.
What is the SMILES notation for 3-cyclopentyl-3-(7-oxo-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-(7-oxo-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;1-(7-methylidene-3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile?
The canonical SMILES for 3-cyclopentyl-3-(7-oxo-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-(7-oxo-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;1-(7-methylidene-3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile is C=c1c2c3c(nccc3c3nn(C(=O)N4CC(C#N)C4)cc13)CC=2.CCS(=O)(=O)N1CC(CC#N)(n2cc3c(n2)-c2ccnc4c2C(=CC4)C3=O)C1.N#CC1CN(C(=O)C2(n3cc4c(n3)-c3ccnc5c3C(=CC5)C4=O)CC2)C1.N#CCC(C1CCCC1)n1cc2c(n1)-c1ncnc3c1C(=CC3)C2=O.
What is the InChIKey of 3-cyclopentyl-3-(7-oxo-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-(7-oxo-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;1-(7-methylidene-3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile?
The InChIKey is GAJDEYYKEIUPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O2.C19H17N5O3S.C19H17N5O.C18H13N5O/c21-7-11-8-24(9-11)19(27)20(4-5-20)25-10-14-17(23-25)12-3-6-22-15-2-1-13(16(12)15)18(14)26;1-2-28(26,27)23-10-19(11-23,6-7-20)24-9-14-17(22-24)12-5-8-21-15-4-3-13(16(12)15)18(14)25;20-8-7-15(11-3-1-2-4-11)24-9-13-17(23-24)18-16-12(19(13)25)5-6-14(16)21-10-22-18;1-10-12-2-3-15-16(12)13(4-5-20-15)17-14(10)9-23(21-17)18(24)22-7-11(6-19)8-22/h1,3,6,10-11H,2,4-5,8-9H2;3,5,8-9H,2,4,6,10-11H2,1H3;5,9-11,15H,1-4,6-7H2;2,4-5,9,11H,1,3,7-8H2.
What are the key properties of 3-cyclopentyl-3-(7-oxo-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-(7-oxo-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;1-(7-methylidene-3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile?
3-cyclopentyl-3-(7-oxo-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-(7-oxo-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;1-(7-methylidene-3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile has a molecular weight of 1399.53 g/mol, XLogP of 6.78, 9 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-3-(7-oxo-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-(7-oxo-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;1-(7-methylidene-3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaene-4-carbonyl)azetidine-3-carbonitrile;1-[1-(7-oxo-3,4,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,11,13-hexaen-4-yl)cyclopropanecarbonyl]azetidine-3-carbonitrile is sourced from PubChem (CID 158196182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).