3-cyclohexyl-1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,2-dimethyl-3-oxopropyl]-2-(4-methoxy-2-methylphenyl)-N-(4-methylpiperazin-1-yl)sulfonylindole-6-carboxamide

C39H55N5O6S — CID 71067561

IUPAC3-cyclohexyl-1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,2-dimethyl-3-oxopropyl]-2-(4-methoxy-2-methylphenyl)-N-(4-methylpiperazin-1-yl)sulfonylindole-6-carboxamide
SMILESCOc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N4CCN(C)CC4)cc3n2CC(C)(C)C(=O)N2C[C@@H](C)O[C@@H](C)C2)c(C)c1
InChIInChI=1S/C39H55N5O6S/c1-26-21-31(49-7)14-16-32(26)36-35(29-11-9-8-10-12-29)33-15-13-30(37(45)40-51(47,48)43-19-17-41(6)18-20-43)22-34(33)44(36)25-39(4,5)38(46)42-23-27(2)50-28(3)24-42/h13-16,21-22,27-29H,8-12,17-20,23-25H2,1-7H3,(H,40,45)/t27-,28+
InChIKeyKMIBZGXLSVWUHV-HNRBIFIRSA-N
MW721.97 g/mol
LogP5.56
Rot. Bonds9

About 3-cyclohexyl-1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,2-dimethyl-3-oxopropyl]-2-(4-methoxy-2-methylphenyl)-N-(4-methylpiperazin-1-yl)sulfonylindole-6-carboxamide

3-cyclohexyl-1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,2-dimethyl-3-oxopropyl]-2-(4-methoxy-2-methylphenyl)-N-(4-methylpiperazin-1-yl)sulfonylindole-6-carboxamide (PubChem CID 71067561) has the molecular formula C39H55N5O6S and a molecular weight of 721.97 g/mol. Its IUPAC name is 3-cyclohexyl-1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,2-dimethyl-3-oxopropyl]-2-(4-methoxy-2-methylphenyl)-N-(4-methylpiperazin-1-yl)sulfonylindole-6-carboxamide.

Molecular Properties

Compound Name3-cyclohexyl-1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,2-dimethyl-3-oxopropyl]-2-(4-methoxy-2-methylphenyl)-N-(4-methylpiperazin-1-yl)sulfonylindole-6-carboxamide
PubChem CID71067561
Molecular FormulaC39H55N5O6S
Molecular Weight721.97 g/mol
Exact Mass721.39
IUPAC Name3-cyclohexyl-1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,2-dimethyl-3-oxopropyl]-2-(4-methoxy-2-methylphenyl)-N-(4-methylpiperazin-1-yl)sulfonylindole-6-carboxamide
SMILESCOc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N4CCN(C)CC4)cc3n2CC(C)(C)C(=O)N2C[C@@H](C)O[C@@H](C)C2)c(C)c1
InChIInChI=1S/C39H55N5O6S/c1-26-21-31(49-7)14-16-32(26)36-35(29-11-9-8-10-12-29)33-15-13-30(37(45)40-51(47,48)43-19-17-41(6)18-20-43)22-34(33)44(36)25-39(4,5)38(46)42-23-27(2)50-28(3)24-42/h13-16,21-22,27-29H,8-12,17-20,23-25H2,1-7H3,(H,40,45)/t27-,28+
InChIKeyKMIBZGXLSVWUHV-HNRBIFIRSA-N
XLogP5.56
TPSA113.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.97
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(azetidin-1-ylsulfonyl)-3-cyclohexyl-1-[2,2-dimethyl-3-[(1R,4R)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxopropyl]-2-(4-methoxy-2-methylphenyl)indole-6-carboxamide
CID 71064716
3-cyclohexyl-1-[3-(1,4-diazepan-1-yl)-2,2-dimethyl-3-oxopropyl]-N-(dimethylsulfamoyl)-2-(4-methoxy-2-methylphenyl)indole-6-carboxamide
CID 71067489
1-[3-(1-acetyl-1,8-diazaspiro[4.5]decan-8-yl)-2,2-dimethyl-3-oxopropyl]-3-cyclohexyl-2-(4-methoxy-2-methylphenyl)-N-propan-2-ylsulfonylindole-6-carboxamide
CID 71011804
3-cyclohexyl-1-[3-(2,7-diazaspiro[4.4]nonan-2-yl)-2,2-dimethyl-3-oxopropyl]-2-(4-methoxy-2-methylphenyl)-N-propan-2-ylsulfonylindole-6-carboxamide
CID 71011771
N-(azetidin-1-ylsulfonyl)-13-cyclohexyl-3-methoxy-6-methyl-6-[(4-methyl-1,4-diazepan-1-yl)methoxy]-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide
CID 71010769
19-cyclohexyl-5-methoxy-10-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-N-(4-methylpiperazin-1-yl)sulfonyl-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 25019519
19-cyclohexyl-5-methoxy-10-(4-methylpiperazine-1-carbonyl)-N-morpholin-4-ylsulfonyl-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 71146857
13-cyclohexyl-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-N-(dimethylsulfamoyl)-6-fluoro-3-methoxy-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide
CID 24769654
13-cyclohexyl-6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-(dimethylsulfamoyl)-5,6-dihydroxy-3-methoxy-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxamide
CID 66782782
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
19-cyclohexyl-5-methoxy-10-[(2S)-2-(methoxymethyl)morpholin-4-yl]sulfonyl-N-morpholin-4-ylsulfonyl-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 23657960
CID 148589628
CID 148589628

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,2-dimethyl-3-oxopropyl]-2-(4-methoxy-2-methylphenyl)-N-(4-methylpiperazin-1-yl)sulfonylindole-6-carboxamide?
The IUPAC name of 3-cyclohexyl-1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,2-dimethyl-3-oxopropyl]-2-(4-methoxy-2-methylphenyl)-N-(4-methylpiperazin-1-yl)sulfonylindole-6-carboxamide (CID 71067561) is 3-cyclohexyl-1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,2-dimethyl-3-oxopropyl]-2-(4-methoxy-2-methylphenyl)-N-(4-methylpiperazin-1-yl)sulfonylindole-6-carboxamide.
What is the SMILES notation for 3-cyclohexyl-1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,2-dimethyl-3-oxopropyl]-2-(4-methoxy-2-methylphenyl)-N-(4-methylpiperazin-1-yl)sulfonylindole-6-carboxamide?
The canonical SMILES for 3-cyclohexyl-1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,2-dimethyl-3-oxopropyl]-2-(4-methoxy-2-methylphenyl)-N-(4-methylpiperazin-1-yl)sulfonylindole-6-carboxamide is COc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N4CCN(C)CC4)cc3n2CC(C)(C)C(=O)N2C[C@@H](C)O[C@@H](C)C2)c(C)c1.
What is the InChIKey of 3-cyclohexyl-1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,2-dimethyl-3-oxopropyl]-2-(4-methoxy-2-methylphenyl)-N-(4-methylpiperazin-1-yl)sulfonylindole-6-carboxamide?
The InChIKey is KMIBZGXLSVWUHV-HNRBIFIRSA-N. The full InChI is InChI=1S/C39H55N5O6S/c1-26-21-31(49-7)14-16-32(26)36-35(29-11-9-8-10-12-29)33-15-13-30(37(45)40-51(47,48)43-19-17-41(6)18-20-43)22-34(33)44(36)25-39(4,5)38(46)42-23-27(2)50-28(3)24-42/h13-16,21-22,27-29H,8-12,17-20,23-25H2,1-7H3,(H,40,45)/t27-,28+.
What are the key properties of 3-cyclohexyl-1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,2-dimethyl-3-oxopropyl]-2-(4-methoxy-2-methylphenyl)-N-(4-methylpiperazin-1-yl)sulfonylindole-6-carboxamide?
3-cyclohexyl-1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,2-dimethyl-3-oxopropyl]-2-(4-methoxy-2-methylphenyl)-N-(4-methylpiperazin-1-yl)sulfonylindole-6-carboxamide has a molecular weight of 721.97 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,2-dimethyl-3-oxopropyl]-2-(4-methoxy-2-methylphenyl)-N-(4-methylpiperazin-1-yl)sulfonylindole-6-carboxamide is sourced from PubChem (CID 71067561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).