19-cyclohexyl-N-cyclopropylsulfonyl-10-[(3S)-3-(dimethylamino)pyrrolidine-1-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

C36H44N4O5S — CID 25013740

About 19-cyclohexyl-N-cyclopropylsulfonyl-10-[(3S)-3-(dimethylamino)pyrrolidine-1-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-[(3S)-3-(dimethylamino)pyrrolidine-1-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 25013740) has the molecular formula C36H44N4O5S and a molecular weight of 644.84 g/mol. Its IUPAC name is 19-cyclohexyl-N-cyclopropylsulfonyl-10-[(3S)-3-(dimethylamino)pyrrolidine-1-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-[(3S)-3-(dimethylamino)pyrrolidine-1-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: 25013740
• Molecular Formula: C36H44N4O5S
• Molecular Weight: 644.84 g/mol
• Exact Mass: 644.30
• IUPAC Name: 19-cyclohexyl-N-cyclopropylsulfonyl-10-[(3S)-3-(dimethylamino)pyrrolidine-1-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: COc1ccc2c(c1)C1CC1(C(=O)N1CC[C@H](N(C)C)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
• InChI: InChI=1S/C36H44N4O5S/c1-38(2)24-15-16-39(20-24)35(42)36-19-30(36)29-18-25(45-3)10-14-27(29)33-32(22-7-5-4-6-8-22)28-13-9-23(17-31(28)40(33)21-36)34(41)37-46(43,44)26-11-12-26/h9-10,13-14,17-18,22,24,26,30H,4-8,11-12,15-16,19-21H2,1-3H3,(H,37,41)/t24-,30?,36?/m0/s1
• InChIKey: JAQNLFFZIZSZAX-KMAOTCEDSA-N
• XLogP: 5.24
• TPSA: 100.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.84
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-N-cyclopropylsulfonyl-10-[(3S)-3-(dimethylamino)pyrrolidine-1-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-[(3S)-3-(dimethylamino)pyrrolidine-1-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 25013740) is 19-cyclohexyl-N-cyclopropylsulfonyl-10-[(3S)-3-(dimethylamino)pyrrolidine-1-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-[(3S)-3-(dimethylamino)pyrrolidine-1-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-[(3S)-3-(dimethylamino)pyrrolidine-1-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 COc1ccc2c(c1)C1CC1(C(=O)N1CC[C@H](N(C)C)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21.

What is the InChIKey of 19-cyclohexyl-N-cyclopropylsulfonyl-10-[(3S)-3-(dimethylamino)pyrrolidine-1-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 JAQNLFFZIZSZAX-KMAOTCEDSA-N. The full InChI is InChI=1S/C36H44N4O5S/c1-38(2)24-15-16-39(20-24)35(42)36-19-30(36)29-18-25(45-3)10-14-27(29)33-32(22-7-5-4-6-8-22)28-13-9-23(17-31(28)40(33)21-36)34(41)37-46(43,44)26-11-12-26/h9-10,13-14,17-18,22,24,26,30H,4-8,11-12,15-16,19-21H2,1-3H3,(H,37,41)/t24-,30?,36?/m0/s1.

What are the key properties of 19-cyclohexyl-N-cyclopropylsulfonyl-10-[(3S)-3-(dimethylamino)pyrrolidine-1-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-[(3S)-3-(dimethylamino)pyrrolidine-1-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 644.84 g/mol, XLogP of 5.24, 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-[(3S)-3-(dimethylamino)pyrrolidine-1-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 25013740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).