19-cyclohexyl-N-cyclopentylsulfonyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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

C39H48N4O5S — CID 25151197

IUPAC19-cyclohexyl-N-cyclopentylsulfonyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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
SMILESCOc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CCCC3)cc21
InChIInChI=1S/C39H48N4O5S/c1-41-21-26-13-14-27(22-41)43(26)38(45)39-20-33(39)32-19-28(48-2)15-17-30(32)36-35(24-8-4-3-5-9-24)31-16-12-25(18-34(31)42(36)23-39)37(44)40-49(46,47)29-10-6-7-11-29/h12,15-19,24,26-27,29,33H,3-11,13-14,20-23H2,1-2H3,(H,40,44)
InChIKeyFWDJOUCFVIPYJG-UHFFFAOYSA-N
MW684.90 g/mol
LogP6.16
Rot. Bonds6

About 19-cyclohexyl-N-cyclopentylsulfonyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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-cyclopentylsulfonyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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 25151197) has the molecular formula C39H48N4O5S and a molecular weight of 684.90 g/mol. Its IUPAC name is 19-cyclohexyl-N-cyclopentylsulfonyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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 Name19-cyclohexyl-N-cyclopentylsulfonyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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 CID25151197
Molecular FormulaC39H48N4O5S
Molecular Weight684.90 g/mol
Exact Mass684.33
IUPAC Name19-cyclohexyl-N-cyclopentylsulfonyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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
SMILESCOc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CCCC3)cc21
InChIInChI=1S/C39H48N4O5S/c1-41-21-26-13-14-27(22-41)43(26)38(45)39-20-33(39)32-19-28(48-2)15-17-30(32)36-35(24-8-4-3-5-9-24)31-16-12-25(18-34(31)42(36)23-39)37(44)40-49(46,47)29-10-6-7-11-29/h12,15-19,24,26-27,29,33H,3-11,13-14,20-23H2,1-2H3,(H,40,44)
InChIKeyFWDJOUCFVIPYJG-UHFFFAOYSA-N
XLogP6.16
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.90
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 19-cyclohexyl-N-cyclopentylsulfonyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-N-cyclopentylsulfonyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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-cyclopentylsulfonyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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 25151197) is 19-cyclohexyl-N-cyclopentylsulfonyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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-cyclopentylsulfonyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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-cyclopentylsulfonyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CCCC3)cc21.
What is the InChIKey of 19-cyclohexyl-N-cyclopentylsulfonyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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 FWDJOUCFVIPYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N4O5S/c1-41-21-26-13-14-27(22-41)43(26)38(45)39-20-33(39)32-19-28(48-2)15-17-30(32)36-35(24-8-4-3-5-9-24)31-16-12-25(18-34(31)42(36)23-39)37(44)40-49(46,47)29-10-6-7-11-29/h12,15-19,24,26-27,29,33H,3-11,13-14,20-23H2,1-2H3,(H,40,44).
What are the key properties of 19-cyclohexyl-N-cyclopentylsulfonyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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-cyclopentylsulfonyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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 684.90 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 19-cyclohexyl-N-cyclopentylsulfonyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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 25151197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).