19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-10-(3,4,5-trimethylpiperazine-1-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide

C37H48N4O5S — CID 74079067

About 19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-10-(3,4,5-trimethylpiperazine-1-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide

19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-10-(3,4,5-trimethylpiperazine-1-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide (PubChem CID 74079067) has the molecular formula C37H48N4O5S and a molecular weight of 660.88 g/mol. Its IUPAC name is 19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-10-(3,4,5-trimethylpiperazine-1-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide.

Molecular Properties

• Compound Name: 19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-10-(3,4,5-trimethylpiperazine-1-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
• PubChem CID: 74079067
• Molecular Formula: C37H48N4O5S
• Molecular Weight: 660.88 g/mol
• Exact Mass: 660.33
• IUPAC Name: 19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-10-(3,4,5-trimethylpiperazine-1-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
• SMILES: COc1ccc2c(c1)C1CC1(C(=O)N1CC(C)N(C)C(C)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
• InChI: InChI=1S/C37H48N4O5S/c1-22(2)47(44,45)38-35(42)26-12-14-29-32(16-26)41-21-37(36(43)40-19-23(3)39(5)24(4)20-40)18-31(37)30-17-27(46-6)13-15-28(30)34(41)33(29)25-10-8-7-9-11-25/h12-17,22-25,31H,7-11,18-21H2,1-6H3,(H,38,42)
• InChIKey: VGJAFVFJEGZKLH-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 100.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.88
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-10-(3,4,5-trimethylpiperazine-1-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?

The IUPAC name of 19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-10-(3,4,5-trimethylpiperazine-1-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide (CID 74079067) is 19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-10-(3,4,5-trimethylpiperazine-1-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide.

What is the SMILES notation for 19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-10-(3,4,5-trimethylpiperazine-1-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?

The canonical SMILES for 19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-10-(3,4,5-trimethylpiperazine-1-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide is COc1ccc2c(c1)C1CC1(C(=O)N1CC(C)N(C)C(C)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.

What is the InChIKey of 19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-10-(3,4,5-trimethylpiperazine-1-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?

The InChIKey is VGJAFVFJEGZKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O5S/c1-22(2)47(44,45)38-35(42)26-12-14-29-32(16-26)41-21-37(36(43)40-19-23(3)39(5)24(4)20-40)18-31(37)30-17-27(46-6)13-15-28(30)34(41)33(29)25-10-8-7-9-11-25/h12-17,22-25,31H,7-11,18-21H2,1-6H3,(H,38,42).

What are the key properties of 19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-10-(3,4,5-trimethylpiperazine-1-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?

19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-10-(3,4,5-trimethylpiperazine-1-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide has a molecular weight of 660.88 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-10-(3,4,5-trimethylpiperazine-1-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide is sourced from PubChem (CID 74079067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).