3-cyclopentyl-3-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8,11(15),12-hexaen-5-yl)propanenitrile;2-[1-ethylsulfonyl-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)azetidin-3-yl]acetonitrile;5-(3-methylazetidine-1-carbonyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-[3-methyl-2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)butanoyl]azetidine-3-carbonitrile

C76H67N19O8S — CID 158535309

IUPAC3-cyclopentyl-3-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8,11(15),12-hexaen-5-yl)propanenitrile;2-[1-ethylsulfonyl-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)azetidin-3-yl]acetonitrile;5-(3-methylazetidine-1-carbonyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-[3-methyl-2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)butanoyl]azetidine-3-carbonitrile
SMILESCC(C)C(C(=O)N1CC(C#N)C1)n1ncc2c1C(=O)C1=CCc3nccc-2c31.CC1CN(C(=O)n2ncc3c2C(=O)C2=CCc4nccc-3c42)C1.CCS(=O)(=O)N1CC(CC#N)(n2ncc3c2C(=O)C2=CCc4nccc-3c42)C1.N#CCC(C1CCCC1)n1ncc2c1C(=O)C1=CCc3ncnc-2c31
InChIInChI=1S/C21H19N5O2.C19H17N5O3S.C19H17N5O.C17H14N4O2/c1-11(2)18(21(28)25-9-12(7-22)10-25)26-19-15(8-24-26)13-5-6-23-16-4-3-14(17(13)16)20(19)27;1-2-28(26,27)23-10-19(11-23,6-7-20)24-17-14(9-22-24)12-5-8-21-15-4-3-13(16(12)15)18(17)25;20-8-7-15(11-3-1-2-4-11)24-18-13(9-23-24)17-16-12(19(18)25)5-6-14(16)21-10-22-17;1-9-7-20(8-9)17(23)21-15-12(6-19-21)10-4-5-18-13-3-2-11(14(10)13)16(15)22/h3,5-6,8,11-12,18H,4,9-10H2,1-2H3;3,5,8-9H,2,4,6,10-11H2,1H3;5,9-11,15H,1-4,6-7H2;2,4-6,9H,3,7-8H2,1H3
InChIKeyHNWIJDOPQAQWBZ-UHFFFAOYSA-N
MW1406.56 g/mol
LogP8.74
Rot. Bonds10

About 3-cyclopentyl-3-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8,11(15),12-hexaen-5-yl)propanenitrile;2-[1-ethylsulfonyl-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)azetidin-3-yl]acetonitrile;5-(3-methylazetidine-1-carbonyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-[3-methyl-2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)butanoyl]azetidine-3-carbonitrile

3-cyclopentyl-3-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8,11(15),12-hexaen-5-yl)propanenitrile;2-[1-ethylsulfonyl-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)azetidin-3-yl]acetonitrile;5-(3-methylazetidine-1-carbonyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-[3-methyl-2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)butanoyl]azetidine-3-carbonitrile (PubChem CID 158535309) has the molecular formula C76H67N19O8S and a molecular weight of 1406.56 g/mol. Its IUPAC name is 3-cyclopentyl-3-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8,11(15),12-hexaen-5-yl)propanenitrile;2-[1-ethylsulfonyl-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)azetidin-3-yl]acetonitrile;5-(3-methylazetidine-1-carbonyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-[3-methyl-2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)butanoyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name3-cyclopentyl-3-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8,11(15),12-hexaen-5-yl)propanenitrile;2-[1-ethylsulfonyl-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)azetidin-3-yl]acetonitrile;5-(3-methylazetidine-1-carbonyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-[3-methyl-2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)butanoyl]azetidine-3-carbonitrile
PubChem CID158535309
Molecular FormulaC76H67N19O8S
Molecular Weight1406.56 g/mol
Exact Mass1405.51
IUPAC Name3-cyclopentyl-3-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8,11(15),12-hexaen-5-yl)propanenitrile;2-[1-ethylsulfonyl-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)azetidin-3-yl]acetonitrile;5-(3-methylazetidine-1-carbonyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-[3-methyl-2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)butanoyl]azetidine-3-carbonitrile
SMILESCC(C)C(C(=O)N1CC(C#N)C1)n1ncc2c1C(=O)C1=CCc3nccc-2c31.CC1CN(C(=O)n2ncc3c2C(=O)C2=CCc4nccc-3c42)C1.CCS(=O)(=O)N1CC(CC#N)(n2ncc3c2C(=O)C2=CCc4nccc-3c42)C1.N#CCC(C1CCCC1)n1ncc2c1C(=O)C1=CCc3ncnc-2c31
InChIInChI=1S/C21H19N5O2.C19H17N5O3S.C19H17N5O.C17H14N4O2/c1-11(2)18(21(28)25-9-12(7-22)10-25)26-19-15(8-24-26)13-5-6-23-16-4-3-14(17(13)16)20(19)27;1-2-28(26,27)23-10-19(11-23,6-7-20)24-17-14(9-22-24)12-5-8-21-15-4-3-13(16(12)15)18(17)25;20-8-7-15(11-3-1-2-4-11)24-18-13(9-23-24)17-16-12(19(18)25)5-6-14(16)21-10-22-17;1-9-7-20(8-9)17(23)21-15-12(6-19-21)10-4-5-18-13-3-2-11(14(10)13)16(15)22/h3,5-6,8,11-12,18H,4,9-10H2,1-2H3;3,5,8-9H,2,4,6,10-11H2,1H3;5,9-11,15H,1-4,6-7H2;2,4-6,9H,3,7-8H2,1H3
InChIKeyHNWIJDOPQAQWBZ-UHFFFAOYSA-N
XLogP8.74
TPSA353.38 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds10
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001406.56
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze 3-cyclopentyl-3-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8,11(15),12-hexaen-5-yl)propanenitrile;2-[1-ethylsulfonyl-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)azetidin-3-yl]acetonitrile;5-(3-methylazetidine-1-carbonyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-[3-methyl-2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)butanoyl]azetidine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-3-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8,11(15),12-hexaen-5-yl)propanenitrile;2-[1-ethylsulfonyl-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)azetidin-3-yl]acetonitrile;5-(3-methylazetidine-1-carbonyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-[3-methyl-2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)butanoyl]azetidine-3-carbonitrile?
The IUPAC name of 3-cyclopentyl-3-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8,11(15),12-hexaen-5-yl)propanenitrile;2-[1-ethylsulfonyl-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)azetidin-3-yl]acetonitrile;5-(3-methylazetidine-1-carbonyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-[3-methyl-2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)butanoyl]azetidine-3-carbonitrile (CID 158535309) is 3-cyclopentyl-3-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8,11(15),12-hexaen-5-yl)propanenitrile;2-[1-ethylsulfonyl-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)azetidin-3-yl]acetonitrile;5-(3-methylazetidine-1-carbonyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-[3-methyl-2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)butanoyl]azetidine-3-carbonitrile.
What is the SMILES notation for 3-cyclopentyl-3-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8,11(15),12-hexaen-5-yl)propanenitrile;2-[1-ethylsulfonyl-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)azetidin-3-yl]acetonitrile;5-(3-methylazetidine-1-carbonyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-[3-methyl-2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)butanoyl]azetidine-3-carbonitrile?
The canonical SMILES for 3-cyclopentyl-3-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8,11(15),12-hexaen-5-yl)propanenitrile;2-[1-ethylsulfonyl-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)azetidin-3-yl]acetonitrile;5-(3-methylazetidine-1-carbonyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-[3-methyl-2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)butanoyl]azetidine-3-carbonitrile is CC(C)C(C(=O)N1CC(C#N)C1)n1ncc2c1C(=O)C1=CCc3nccc-2c31.CC1CN(C(=O)n2ncc3c2C(=O)C2=CCc4nccc-3c42)C1.CCS(=O)(=O)N1CC(CC#N)(n2ncc3c2C(=O)C2=CCc4nccc-3c42)C1.N#CCC(C1CCCC1)n1ncc2c1C(=O)C1=CCc3ncnc-2c31.
What is the InChIKey of 3-cyclopentyl-3-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8,11(15),12-hexaen-5-yl)propanenitrile;2-[1-ethylsulfonyl-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)azetidin-3-yl]acetonitrile;5-(3-methylazetidine-1-carbonyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-[3-methyl-2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)butanoyl]azetidine-3-carbonitrile?
The InChIKey is HNWIJDOPQAQWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2.C19H17N5O3S.C19H17N5O.C17H14N4O2/c1-11(2)18(21(28)25-9-12(7-22)10-25)26-19-15(8-24-26)13-5-6-23-16-4-3-14(17(13)16)20(19)27;1-2-28(26,27)23-10-19(11-23,6-7-20)24-17-14(9-22-24)12-5-8-21-15-4-3-13(16(12)15)18(17)25;20-8-7-15(11-3-1-2-4-11)24-18-13(9-23-24)17-16-12(19(18)25)5-6-14(16)21-10-22-17;1-9-7-20(8-9)17(23)21-15-12(6-19-21)10-4-5-18-13-3-2-11(14(10)13)16(15)22/h3,5-6,8,11-12,18H,4,9-10H2,1-2H3;3,5,8-9H,2,4,6,10-11H2,1H3;5,9-11,15H,1-4,6-7H2;2,4-6,9H,3,7-8H2,1H3.
What are the key properties of 3-cyclopentyl-3-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8,11(15),12-hexaen-5-yl)propanenitrile;2-[1-ethylsulfonyl-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)azetidin-3-yl]acetonitrile;5-(3-methylazetidine-1-carbonyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-[3-methyl-2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)butanoyl]azetidine-3-carbonitrile?
3-cyclopentyl-3-(7-oxo-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8,11(15),12-hexaen-5-yl)propanenitrile;2-[1-ethylsulfonyl-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)azetidin-3-yl]acetonitrile;5-(3-methylazetidine-1-carbonyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-[3-methyl-2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)butanoyl]azetidine-3-carbonitrile has a molecular weight of 1406.56 g/mol, XLogP of 8.74, 10 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-4,5,12,14-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,8,11(15),12-hexaen-5-yl)propanenitrile;2-[1-ethylsulfonyl-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)azetidin-3-yl]acetonitrile;5-(3-methylazetidine-1-carbonyl)-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-[3-methyl-2-(7-oxo-4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)butanoyl]azetidine-3-carbonitrile is sourced from PubChem (CID 158535309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).