19-cyclohexyl-N-cyclopropylsulfonyl-10-[(1R,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-methoxy-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

C37H44N4O5S — CID 25142999

About 19-cyclohexyl-N-cyclopropylsulfonyl-10-[(1R,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-methoxy-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-N-cyclopropylsulfonyl-10-[(1R,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-methoxy-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 25142999) has the molecular formula C37H44N4O5S and a molecular weight of 656.85 g/mol. Its IUPAC name is 19-cyclohexyl-N-cyclopropylsulfonyl-10-[(1R,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-methoxy-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-N-cyclopropylsulfonyl-10-[(1R,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-methoxy-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: 25142999
• Molecular Formula: C37H44N4O5S
• Molecular Weight: 656.85 g/mol
• Exact Mass: 656.30
• IUPAC Name: 19-cyclohexyl-N-cyclopropylsulfonyl-10-[(1R,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-methoxy-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: CCN1C[C@H]2C[C@H]1CN2C(=O)C12CC1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C4CC4)cc3n1C2
• InChI: InChI=1S/C37H44N4O5S/c1-3-39-19-25-16-24(39)20-40(25)36(43)37-18-31(37)30-17-26(46-2)10-14-28(30)34-33(22-7-5-4-6-8-22)29-13-9-23(15-32(29)41(34)21-37)35(42)38-47(44,45)27-11-12-27/h9-10,13-15,17,22,24-25,27,31H,3-8,11-12,16,18-21H2,1-2H3,(H,38,42)/t24-,25+,31?,37?/m0/s1
• InChIKey: UIRPZNPVJGHSAE-GOROMUGMSA-N
• XLogP: 5.38
• TPSA: 100.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.85
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-N-cyclopropylsulfonyl-10-[(1R,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-methoxy-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-N-cyclopropylsulfonyl-10-[(1R,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-methoxy-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 25142999) is 19-cyclohexyl-N-cyclopropylsulfonyl-10-[(1R,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-methoxy-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-N-cyclopropylsulfonyl-10-[(1R,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-methoxy-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-N-cyclopropylsulfonyl-10-[(1R,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-methoxy-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 CCN1C[C@H]2C[C@H]1CN2C(=O)C12CC1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C4CC4)cc3n1C2.

What is the InChIKey of 19-cyclohexyl-N-cyclopropylsulfonyl-10-[(1R,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-methoxy-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 UIRPZNPVJGHSAE-GOROMUGMSA-N. The full InChI is InChI=1S/C37H44N4O5S/c1-3-39-19-25-16-24(39)20-40(25)36(43)37-18-31(37)30-17-26(46-2)10-14-28(30)34-33(22-7-5-4-6-8-22)29-13-9-23(15-32(29)41(34)21-37)35(42)38-47(44,45)27-11-12-27/h9-10,13-15,17,22,24-25,27,31H,3-8,11-12,16,18-21H2,1-2H3,(H,38,42)/t24-,25+,31?,37?/m0/s1.

What are the key properties of 19-cyclohexyl-N-cyclopropylsulfonyl-10-[(1R,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-methoxy-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-N-cyclopropylsulfonyl-10-[(1R,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-methoxy-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 656.85 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 19-cyclohexyl-N-cyclopropylsulfonyl-10-[(1R,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-methoxy-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 25142999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).