3-cyclohexyl-N-cyclopentylsulfonyl-2-(4-methoxyphenyl)-1-[[1-[(1S,5R)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carbonyl]cyclopropyl]methyl]indole-6-carboxamide

C39H50N4O6S — CID 71064704

IUPAC3-cyclohexyl-N-cyclopentylsulfonyl-2-(4-methoxyphenyl)-1-[[1-[(1S,5R)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carbonyl]cyclopropyl]methyl]indole-6-carboxamide
SMILESCOc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C4CCCC4)cc3n2CC2(C(=O)N3[C@@H]4COC[C@H]3CN(C)C4)CC2)cc1
InChIInChI=1S/C39H50N4O6S/c1-41-21-29-23-49-24-30(22-41)43(29)38(45)39(18-19-39)25-42-34-20-28(37(44)40-50(46,47)32-10-6-7-11-32)14-17-33(34)35(26-8-4-3-5-9-26)36(42)27-12-15-31(48-2)16-13-27/h12-17,20,26,29-30,32H,3-11,18-19,21-25H2,1-2H3,(H,40,44)/t29-,30+
InChIKeyRTNDFVWSSCSXQM-RNPORBBMSA-N
MW702.92 g/mol
LogP5.69
Rot. Bonds9

About 3-cyclohexyl-N-cyclopentylsulfonyl-2-(4-methoxyphenyl)-1-[[1-[(1S,5R)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carbonyl]cyclopropyl]methyl]indole-6-carboxamide

3-cyclohexyl-N-cyclopentylsulfonyl-2-(4-methoxyphenyl)-1-[[1-[(1S,5R)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carbonyl]cyclopropyl]methyl]indole-6-carboxamide (PubChem CID 71064704) has the molecular formula C39H50N4O6S and a molecular weight of 702.92 g/mol. Its IUPAC name is 3-cyclohexyl-N-cyclopentylsulfonyl-2-(4-methoxyphenyl)-1-[[1-[(1S,5R)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carbonyl]cyclopropyl]methyl]indole-6-carboxamide.

Molecular Properties

Compound Name3-cyclohexyl-N-cyclopentylsulfonyl-2-(4-methoxyphenyl)-1-[[1-[(1S,5R)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carbonyl]cyclopropyl]methyl]indole-6-carboxamide
PubChem CID71064704
Molecular FormulaC39H50N4O6S
Molecular Weight702.92 g/mol
Exact Mass702.35
IUPAC Name3-cyclohexyl-N-cyclopentylsulfonyl-2-(4-methoxyphenyl)-1-[[1-[(1S,5R)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carbonyl]cyclopropyl]methyl]indole-6-carboxamide
SMILESCOc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C4CCCC4)cc3n2CC2(C(=O)N3[C@@H]4COC[C@H]3CN(C)C4)CC2)cc1
InChIInChI=1S/C39H50N4O6S/c1-41-21-29-23-49-24-30(22-41)43(29)38(45)39(18-19-39)25-42-34-20-28(37(44)40-50(46,47)32-10-6-7-11-32)14-17-33(34)35(26-8-4-3-5-9-26)36(42)27-12-15-31(48-2)16-13-27/h12-17,20,26,29-30,32H,3-11,18-19,21-25H2,1-2H3,(H,40,44)/t29-,30+
InChIKeyRTNDFVWSSCSXQM-RNPORBBMSA-N
XLogP5.69
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.92
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-cyclohexyl-N-cyclopentylsulfonyl-2-(4-methoxyphenyl)-1-[[1-[(1S,5R)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carbonyl]cyclopropyl]methyl]indole-6-carboxamide with MolForge

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Related Compounds

2-(4-aminooxyphenyl)-3-cyclohexyl-N-cyclohexylsulfonyl-1-[[1-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)cyclopropyl]methyl]indole-6-carboxamide
CID 71023447
methyl 1-[[3-cyclohexyl-6-(cyclopentylsulfonylcarbamoyl)-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate
CID 70642501
N-(azetidin-1-ylsulfonyl)-3-cyclohexyl-2-(4-methoxyphenyl)-1-[[1-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)cyclopropyl]methyl]indole-6-carboxamide
CID 70642499
1-[[3-cyclohexyl-6-(cyclopropylsulfonylcarbamoyl)-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 66595031
3-cyclohexyl-N-ethylsulfonyl-2-(4-methoxyphenyl)-1-[[1-(2-methyl-2,5-diazabicyclo[2.1.1]hexane-5-carbonyl)cyclopropyl]methyl]indole-6-carboxamide
CID 71064573
methyl 1-[[6-(butan-2-ylsulfonylcarbamoyl)-3-cyclohexyl-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylate
CID 70642502
1-[[3-cyclohexyl-6-[[ethyl(methyl)sulfamoyl]carbamoyl]-2-(4-methoxyphenyl)indol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 69293774
3-cyclohexyl-N-(dimethylsulfamoyl)-2-(4-methoxyphenyl)-1-[[1-(4-methyl-2-phenylpiperazine-1-carbonyl)cyclopropyl]methyl]indole-6-carboxamide
CID 71010738
3-cyclohexyl-N-(dimethylsulfamoyl)-2-(4-methoxyphenyl)-1-[[1-(10-propan-2-ylsulfonyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl)cyclopropyl]methyl]indole-6-carboxamide
CID 66818242
methyl 1-[[3-cyclohexyl-2-(4-methoxyphenyl)-6-(3,3,3-trifluoropropylsulfonylcarbamoyl)indol-1-yl]methyl]cyclopropane-1-carboxylate
CID 70642367
1-[[1-[4-(4-chlorophenyl)piperidine-1-carbonyl]cyclopropyl]methyl]-3-cyclohexyl-N-(dimethylsulfamoyl)-2-(4-methoxyphenyl)indole-6-carboxamide
CID 71010771
3-cyclohexyl-N-(dimethylsulfamoyl)-2-(4-methoxyphenyl)-1-[[1-[10-(2,2,2-trifluoroethyl)-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl]cyclopropyl]methyl]indole-6-carboxamide
CID 66819338

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-cyclopentylsulfonyl-2-(4-methoxyphenyl)-1-[[1-[(1S,5R)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carbonyl]cyclopropyl]methyl]indole-6-carboxamide?
The IUPAC name of 3-cyclohexyl-N-cyclopentylsulfonyl-2-(4-methoxyphenyl)-1-[[1-[(1S,5R)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carbonyl]cyclopropyl]methyl]indole-6-carboxamide (CID 71064704) is 3-cyclohexyl-N-cyclopentylsulfonyl-2-(4-methoxyphenyl)-1-[[1-[(1S,5R)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carbonyl]cyclopropyl]methyl]indole-6-carboxamide.
What is the SMILES notation for 3-cyclohexyl-N-cyclopentylsulfonyl-2-(4-methoxyphenyl)-1-[[1-[(1S,5R)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carbonyl]cyclopropyl]methyl]indole-6-carboxamide?
The canonical SMILES for 3-cyclohexyl-N-cyclopentylsulfonyl-2-(4-methoxyphenyl)-1-[[1-[(1S,5R)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carbonyl]cyclopropyl]methyl]indole-6-carboxamide is COc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)C4CCCC4)cc3n2CC2(C(=O)N3[C@@H]4COC[C@H]3CN(C)C4)CC2)cc1.
What is the InChIKey of 3-cyclohexyl-N-cyclopentylsulfonyl-2-(4-methoxyphenyl)-1-[[1-[(1S,5R)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carbonyl]cyclopropyl]methyl]indole-6-carboxamide?
The InChIKey is RTNDFVWSSCSXQM-RNPORBBMSA-N. The full InChI is InChI=1S/C39H50N4O6S/c1-41-21-29-23-49-24-30(22-41)43(29)38(45)39(18-19-39)25-42-34-20-28(37(44)40-50(46,47)32-10-6-7-11-32)14-17-33(34)35(26-8-4-3-5-9-26)36(42)27-12-15-31(48-2)16-13-27/h12-17,20,26,29-30,32H,3-11,18-19,21-25H2,1-2H3,(H,40,44)/t29-,30+.
What are the key properties of 3-cyclohexyl-N-cyclopentylsulfonyl-2-(4-methoxyphenyl)-1-[[1-[(1S,5R)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carbonyl]cyclopropyl]methyl]indole-6-carboxamide?
3-cyclohexyl-N-cyclopentylsulfonyl-2-(4-methoxyphenyl)-1-[[1-[(1S,5R)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carbonyl]cyclopropyl]methyl]indole-6-carboxamide has a molecular weight of 702.92 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-cyclopentylsulfonyl-2-(4-methoxyphenyl)-1-[[1-[(1S,5R)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-9-carbonyl]cyclopropyl]methyl]indole-6-carboxamide is sourced from PubChem (CID 71064704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).