19-cyclohexyl-5-methoxy-10-(3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-N-(1-pent-2-ynylcyclopropyl)sulfonyl-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

C41H48N4O5S — CID 118327363

About 19-cyclohexyl-5-methoxy-10-(3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-N-(1-pent-2-ynylcyclopropyl)sulfonyl-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-(3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-N-(1-pent-2-ynylcyclopropyl)sulfonyl-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 118327363) has the molecular formula C41H48N4O5S and a molecular weight of 708.92 g/mol. Its IUPAC name is 19-cyclohexyl-5-methoxy-10-(3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-N-(1-pent-2-ynylcyclopropyl)sulfonyl-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-(3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-N-(1-pent-2-ynylcyclopropyl)sulfonyl-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: 118327363
• Molecular Formula: C41H48N4O5S
• Molecular Weight: 708.92 g/mol
• Exact Mass: 708.33
• IUPAC Name: 19-cyclohexyl-5-methoxy-10-(3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-N-(1-pent-2-ynylcyclopropyl)sulfonyl-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: CCC#CCC1(S(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CC2(C(=O)N3C5CC3CN(C)C5)CC2c2cc(OC)ccc2-4)CC1
• InChI: InChI=1S/C41H48N4O5S/c1-4-5-9-16-40(17-18-40)51(48,49)42-38(46)27-12-14-32-35(19-27)44-25-41(39(47)45-28-20-29(45)24-43(2)23-28)22-34(41)33-21-30(50-3)13-15-31(33)37(44)36(32)26-10-7-6-8-11-26/h12-15,19,21,26,28-29,34H,4,6-8,10-11,16-18,20,22-25H2,1-3H3,(H,42,46)
• InChIKey: MWTPXINZAOCVSK-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 100.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.92
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-5-methoxy-10-(3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-N-(1-pent-2-ynylcyclopropyl)sulfonyl-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-(3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-N-(1-pent-2-ynylcyclopropyl)sulfonyl-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 118327363) is 19-cyclohexyl-5-methoxy-10-(3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-N-(1-pent-2-ynylcyclopropyl)sulfonyl-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-(3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-N-(1-pent-2-ynylcyclopropyl)sulfonyl-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-(3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-N-(1-pent-2-ynylcyclopropyl)sulfonyl-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 CCC#CCC1(S(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CC2(C(=O)N3C5CC3CN(C)C5)CC2c2cc(OC)ccc2-4)CC1.

What is the InChIKey of 19-cyclohexyl-5-methoxy-10-(3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-N-(1-pent-2-ynylcyclopropyl)sulfonyl-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 MWTPXINZAOCVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N4O5S/c1-4-5-9-16-40(17-18-40)51(48,49)42-38(46)27-12-14-32-35(19-27)44-25-41(39(47)45-28-20-29(45)24-43(2)23-28)22-34(41)33-21-30(50-3)13-15-31(33)37(44)36(32)26-10-7-6-8-11-26/h12-15,19,21,26,28-29,34H,4,6-8,10-11,16-18,20,22-25H2,1-3H3,(H,42,46).

What are the key properties of 19-cyclohexyl-5-methoxy-10-(3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-N-(1-pent-2-ynylcyclopropyl)sulfonyl-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-(3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-N-(1-pent-2-ynylcyclopropyl)sulfonyl-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 708.92 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 19-cyclohexyl-5-methoxy-10-(3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-N-(1-pent-2-ynylcyclopropyl)sulfonyl-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 118327363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).