19-cyclohexyl-10-[hydroxy-(4-methyl-2-phenylpiperazin-1-yl)methyl]-5-methoxy-N-methylsulfonyl-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

C39H46N4O5S — CID 163808839

About 19-cyclohexyl-10-[hydroxy-(4-methyl-2-phenylpiperazin-1-yl)methyl]-5-methoxy-N-methylsulfonyl-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-10-[hydroxy-(4-methyl-2-phenylpiperazin-1-yl)methyl]-5-methoxy-N-methylsulfonyl-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 163808839) has the molecular formula C39H46N4O5S and a molecular weight of 682.89 g/mol. Its IUPAC name is 19-cyclohexyl-10-[hydroxy-(4-methyl-2-phenylpiperazin-1-yl)methyl]-5-methoxy-N-methylsulfonyl-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-10-[hydroxy-(4-methyl-2-phenylpiperazin-1-yl)methyl]-5-methoxy-N-methylsulfonyl-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: 163808839
• Molecular Formula: C39H46N4O5S
• Molecular Weight: 682.89 g/mol
• Exact Mass: 682.32
• IUPAC Name: 19-cyclohexyl-10-[hydroxy-(4-methyl-2-phenylpiperazin-1-yl)methyl]-5-methoxy-N-methylsulfonyl-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)N1CCN(C)CC1c1ccccc1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(C)(=O)=O)cc21
• InChI: InChI=1S/C39H46N4O5S/c1-41-18-19-42(34(23-41)25-10-6-4-7-11-25)38(45)39-22-32(39)31-21-28(48-2)15-17-29(31)36-35(26-12-8-5-9-13-26)30-16-14-27(20-33(30)43(36)24-39)37(44)40-49(3,46)47/h4,6-7,10-11,14-17,20-21,26,32,34,38,45H,5,8-9,12-13,18-19,22-24H2,1-3H3,(H,40,44)
• InChIKey: NLLPWDZBPIKCQN-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 104.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.89
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-10-[hydroxy-(4-methyl-2-phenylpiperazin-1-yl)methyl]-5-methoxy-N-methylsulfonyl-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-10-[hydroxy-(4-methyl-2-phenylpiperazin-1-yl)methyl]-5-methoxy-N-methylsulfonyl-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 163808839) is 19-cyclohexyl-10-[hydroxy-(4-methyl-2-phenylpiperazin-1-yl)methyl]-5-methoxy-N-methylsulfonyl-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-10-[hydroxy-(4-methyl-2-phenylpiperazin-1-yl)methyl]-5-methoxy-N-methylsulfonyl-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-10-[hydroxy-(4-methyl-2-phenylpiperazin-1-yl)methyl]-5-methoxy-N-methylsulfonyl-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)N1CCN(C)CC1c1ccccc1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(C)(=O)=O)cc21.

What is the InChIKey of 19-cyclohexyl-10-[hydroxy-(4-methyl-2-phenylpiperazin-1-yl)methyl]-5-methoxy-N-methylsulfonyl-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 NLLPWDZBPIKCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N4O5S/c1-41-18-19-42(34(23-41)25-10-6-4-7-11-25)38(45)39-22-32(39)31-21-28(48-2)15-17-29(31)36-35(26-12-8-5-9-13-26)30-16-14-27(20-33(30)43(36)24-39)37(44)40-49(3,46)47/h4,6-7,10-11,14-17,20-21,26,32,34,38,45H,5,8-9,12-13,18-19,22-24H2,1-3H3,(H,40,44).

What are the key properties of 19-cyclohexyl-10-[hydroxy-(4-methyl-2-phenylpiperazin-1-yl)methyl]-5-methoxy-N-methylsulfonyl-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-10-[hydroxy-(4-methyl-2-phenylpiperazin-1-yl)methyl]-5-methoxy-N-methylsulfonyl-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 682.89 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 19-cyclohexyl-10-[hydroxy-(4-methyl-2-phenylpiperazin-1-yl)methyl]-5-methoxy-N-methylsulfonyl-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 163808839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).