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

C40H55N5O5S — CID 71064716

IUPACN-(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
SMILESCOc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N4CCC4)cc3n2CC(C)(C)C(=O)N2C[C@H]3C[C@@H]2CN3CC(C)C)c(C)c1
InChIInChI=1S/C40H55N5O5S/c1-26(2)22-42-23-31-21-30(42)24-44(31)39(47)40(4,5)25-45-35-20-29(38(46)41-51(48,49)43-17-10-18-43)13-15-34(35)36(28-11-8-7-9-12-28)37(45)33-16-14-32(50-6)19-27(33)3/h13-16,19-20,26,28,30-31H,7-12,17-18,21-25H2,1-6H3,(H,41,46)/t30-,31-/m1/s1
InChIKeyPRFPIAJXMNWWFQ-FIRIVFDPSA-N
MW717.98 g/mol
LogP6.32
Rot. Bonds11

About 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

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 (PubChem CID 71064716) has the molecular formula C40H55N5O5S and a molecular weight of 717.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID71064716
Molecular FormulaC40H55N5O5S
Molecular Weight717.98 g/mol
Exact Mass717.39
IUPAC NameN-(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
SMILESCOc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N4CCC4)cc3n2CC(C)(C)C(=O)N2C[C@H]3C[C@@H]2CN3CC(C)C)c(C)c1
InChIInChI=1S/C40H55N5O5S/c1-26(2)22-42-23-31-21-30(42)24-44(31)39(47)40(4,5)25-45-35-20-29(38(46)41-51(48,49)43-17-10-18-43)13-15-34(35)36(28-11-8-7-9-12-28)37(45)33-16-14-32(50-6)19-27(33)3/h13-16,19-20,26,28,30-31H,7-12,17-18,21-25H2,1-6H3,(H,41,46)/t30-,31-/m1/s1
InChIKeyPRFPIAJXMNWWFQ-FIRIVFDPSA-N
XLogP6.32
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.98
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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CID 71067489
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)-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
N-(azetidin-1-ylsulfonyl)-19-cyclohexyl-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 42641492
19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-piperidin-1-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 25151194
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
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19-cyclohexyl-N-cyclopropylsulfonyl-10-[(1R,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-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 25142999
13-cyclohexyl-6-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1-methylpyrazol-5-yl]-3-methoxy-N-(2-methylpropylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
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13-cyclohexyl-6-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-3-methyl-1-propan-2-ylpyrazol-5-yl]-3-methoxy-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 46892289
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)N4CCC4)cc3n2CC(C)(C)C(=O)N2C[C@H]3C[C@@H]2CN3CC(C)C)c(C)c1.
What is the InChIKey of 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?
The InChIKey is PRFPIAJXMNWWFQ-FIRIVFDPSA-N. The full InChI is InChI=1S/C40H55N5O5S/c1-26(2)22-42-23-31-21-30(42)24-44(31)39(47)40(4,5)25-45-35-20-29(38(46)41-51(48,49)43-17-10-18-43)13-15-34(35)36(28-11-8-7-9-12-28)37(45)33-16-14-32(50-6)19-27(33)3/h13-16,19-20,26,28,30-31H,7-12,17-18,21-25H2,1-6H3,(H,41,46)/t30-,31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 717.98 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71064716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).