10-(3-benzyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-19-cyclohexyl-N-cyclopropylsulfonyl-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

C42H46N4O5S — CID 25143137

About 10-(3-benzyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-19-cyclohexyl-N-cyclopropylsulfonyl-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

10-(3-benzyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-19-cyclohexyl-N-cyclopropylsulfonyl-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 25143137) has the molecular formula C42H46N4O5S and a molecular weight of 718.92 g/mol. Its IUPAC name is 10-(3-benzyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-19-cyclohexyl-N-cyclopropylsulfonyl-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: 10-(3-benzyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-19-cyclohexyl-N-cyclopropylsulfonyl-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: 25143137
• Molecular Formula: C42H46N4O5S
• Molecular Weight: 718.92 g/mol
• Exact Mass: 718.32
• IUPAC Name: 10-(3-benzyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-19-cyclohexyl-N-cyclopropylsulfonyl-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)N1C3CC1CN(Cc1ccccc1)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
• InChI: InChI=1S/C42H46N4O5S/c1-51-31-13-17-33-35(20-31)36-21-42(36,41(48)46-29-19-30(46)24-44(23-29)22-26-8-4-2-5-9-26)25-45-37-18-28(40(47)43-52(49,50)32-14-15-32)12-16-34(37)38(39(33)45)27-10-6-3-7-11-27/h2,4-5,8-9,12-13,16-18,20,27,29-30,32,36H,3,6-7,10-11,14-15,19,21-25H2,1H3,(H,43,47)
• InChIKey: ARVOELQSDCJTPO-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 100.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.92
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 10-(3-benzyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-19-cyclohexyl-N-cyclopropylsulfonyl-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 10-(3-benzyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-19-cyclohexyl-N-cyclopropylsulfonyl-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 25143137) is 10-(3-benzyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-19-cyclohexyl-N-cyclopropylsulfonyl-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 10-(3-benzyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-19-cyclohexyl-N-cyclopropylsulfonyl-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 10-(3-benzyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-19-cyclohexyl-N-cyclopropylsulfonyl-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)N1C3CC1CN(Cc1ccccc1)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21.

What is the InChIKey of 10-(3-benzyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-19-cyclohexyl-N-cyclopropylsulfonyl-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 ARVOELQSDCJTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N4O5S/c1-51-31-13-17-33-35(20-31)36-21-42(36,41(48)46-29-19-30(46)24-44(23-29)22-26-8-4-2-5-9-26)25-45-37-18-28(40(47)43-52(49,50)32-14-15-32)12-16-34(37)38(39(33)45)27-10-6-3-7-11-27/h2,4-5,8-9,12-13,16-18,20,27,29-30,32,36H,3,6-7,10-11,14-15,19,21-25H2,1H3,(H,43,47).

What are the key properties of 10-(3-benzyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-19-cyclohexyl-N-cyclopropylsulfonyl-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?

10-(3-benzyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-19-cyclohexyl-N-cyclopropylsulfonyl-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 718.92 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(3-benzyl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-19-cyclohexyl-N-cyclopropylsulfonyl-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 25143137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).