19-cyclohexyl-5-methoxy-10-(4-methyl-1,4-diazepane-1-carbonyl)-N-sulfinamoyl-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

C33H41N5O4S — CID 145474996

About 19-cyclohexyl-5-methoxy-10-(4-methyl-1,4-diazepane-1-carbonyl)-N-sulfinamoyl-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-10-(4-methyl-1,4-diazepane-1-carbonyl)-N-sulfinamoyl-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 145474996) has the molecular formula C33H41N5O4S and a molecular weight of 603.79 g/mol. Its IUPAC name is 19-cyclohexyl-5-methoxy-10-(4-methyl-1,4-diazepane-1-carbonyl)-N-sulfinamoyl-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-10-(4-methyl-1,4-diazepane-1-carbonyl)-N-sulfinamoyl-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: 145474996
• Molecular Formula: C33H41N5O4S
• Molecular Weight: 603.79 g/mol
• Exact Mass: 603.29
• IUPAC Name: 19-cyclohexyl-5-methoxy-10-(4-methyl-1,4-diazepane-1-carbonyl)-N-sulfinamoyl-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)N1CCCN(C)CC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(N)=O)cc21
• InChI: InChI=1S/C33H41N5O4S/c1-36-13-6-14-37(16-15-36)32(40)33-19-27(33)26-18-23(42-2)10-12-24(26)30-29(21-7-4-3-5-8-21)25-11-9-22(31(39)35-43(34)41)17-28(25)38(30)20-33/h9-12,17-18,21,27H,3-8,13-16,19-20,34H2,1-2H3,(H,35,39)
• InChIKey: YXGPKNYCKIVUFM-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 109.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.79
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-5-methoxy-10-(4-methyl-1,4-diazepane-1-carbonyl)-N-sulfinamoyl-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-10-(4-methyl-1,4-diazepane-1-carbonyl)-N-sulfinamoyl-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 145474996) is 19-cyclohexyl-5-methoxy-10-(4-methyl-1,4-diazepane-1-carbonyl)-N-sulfinamoyl-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-10-(4-methyl-1,4-diazepane-1-carbonyl)-N-sulfinamoyl-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-10-(4-methyl-1,4-diazepane-1-carbonyl)-N-sulfinamoyl-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)N1CCCN(C)CC1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(N)=O)cc21.

What is the InChIKey of 19-cyclohexyl-5-methoxy-10-(4-methyl-1,4-diazepane-1-carbonyl)-N-sulfinamoyl-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 YXGPKNYCKIVUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O4S/c1-36-13-6-14-37(16-15-36)32(40)33-19-27(33)26-18-23(42-2)10-12-24(26)30-29(21-7-4-3-5-8-21)25-11-9-22(31(39)35-43(34)41)17-28(25)38(30)20-33/h9-12,17-18,21,27H,3-8,13-16,19-20,34H2,1-2H3,(H,35,39).

What are the key properties of 19-cyclohexyl-5-methoxy-10-(4-methyl-1,4-diazepane-1-carbonyl)-N-sulfinamoyl-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-10-(4-methyl-1,4-diazepane-1-carbonyl)-N-sulfinamoyl-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 603.79 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 19-cyclohexyl-5-methoxy-10-(4-methyl-1,4-diazepane-1-carbonyl)-N-sulfinamoyl-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 145474996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).