4-methoxy-2,6-dimethyl-N-[1-[2-oxo-2-[3-[6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]ethyl]indol-7-yl]benzenesulfonamide

C38H47N5O4S — CID 46897147

IUPAC4-methoxy-2,6-dimethyl-N-[1-[2-oxo-2-[3-[6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]ethyl]indol-7-yl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)Nc2cccc3ccn(CC(=O)N4CCC(N5CCc6cc(CN7CCCCC7)ccc6C5)C4)c23)c(C)c1
InChIInChI=1S/C38H47N5O4S/c1-27-20-34(47-3)21-28(2)38(27)48(45,46)39-35-9-7-8-30-12-18-43(37(30)35)26-36(44)42-19-14-33(25-42)41-17-13-31-22-29(10-11-32(31)24-41)23-40-15-5-4-6-16-40/h7-12,18,20-22,33,39H,4-6,13-17,19,23-26H2,1-3H3
InChIKeyDTUYFQNWMFWNKL-UHFFFAOYSA-N
MW669.89 g/mol
LogP5.71
Rot. Bonds9

About 4-methoxy-2,6-dimethyl-N-[1-[2-oxo-2-[3-[6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]ethyl]indol-7-yl]benzenesulfonamide

4-methoxy-2,6-dimethyl-N-[1-[2-oxo-2-[3-[6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]ethyl]indol-7-yl]benzenesulfonamide (PubChem CID 46897147) has the molecular formula C38H47N5O4S and a molecular weight of 669.89 g/mol. Its IUPAC name is 4-methoxy-2,6-dimethyl-N-[1-[2-oxo-2-[3-[6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]ethyl]indol-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-2,6-dimethyl-N-[1-[2-oxo-2-[3-[6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]ethyl]indol-7-yl]benzenesulfonamide
PubChem CID46897147
Molecular FormulaC38H47N5O4S
Molecular Weight669.89 g/mol
Exact Mass669.33
IUPAC Name4-methoxy-2,6-dimethyl-N-[1-[2-oxo-2-[3-[6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]ethyl]indol-7-yl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)Nc2cccc3ccn(CC(=O)N4CCC(N5CCc6cc(CN7CCCCC7)ccc6C5)C4)c23)c(C)c1
InChIInChI=1S/C38H47N5O4S/c1-27-20-34(47-3)21-28(2)38(27)48(45,46)39-35-9-7-8-30-12-18-43(37(30)35)26-36(44)42-19-14-33(25-42)41-17-13-31-22-29(10-11-32(31)24-41)23-40-15-5-4-6-16-40/h7-12,18,20-22,33,39H,4-6,13-17,19,23-26H2,1-3H3
InChIKeyDTUYFQNWMFWNKL-UHFFFAOYSA-N
XLogP5.71
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.89
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-methoxy-2,6-dimethyl-N-[1-[2-oxo-2-[3-[6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]ethyl]indol-7-yl]benzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[1-[2-[9-(azetidin-1-yl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]indol-7-yl]-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 46897241
4-methoxy-2,6-dimethyl-N-[1-[2-oxo-2-(9-pyridin-4-yloxy-3-azaspiro[5.5]undecan-3-yl)ethyl]indol-7-yl]benzenesulfonamide
CID 59473686
N-[1-[2-[4-(3-fluorophenyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]indol-7-yl]-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 46897052
N-[1-[2-[2-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]indol-7-yl]-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 46897519
6,7-dimethoxy-2-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 10863641
N-[4-[2-[2-(dimethylamino)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116413
methyl 1-(2,3-dihydro-1H-inden-5-ylmethyl)piperidine-3-carboxylate
CID 78966837
3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3747490
azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3796866
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 121153357
methyl 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl]benzoate
CID 45227471
[(3S)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95558693

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,6-dimethyl-N-[1-[2-oxo-2-[3-[6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]ethyl]indol-7-yl]benzenesulfonamide?
The IUPAC name of 4-methoxy-2,6-dimethyl-N-[1-[2-oxo-2-[3-[6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]ethyl]indol-7-yl]benzenesulfonamide (CID 46897147) is 4-methoxy-2,6-dimethyl-N-[1-[2-oxo-2-[3-[6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]ethyl]indol-7-yl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-2,6-dimethyl-N-[1-[2-oxo-2-[3-[6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]ethyl]indol-7-yl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-2,6-dimethyl-N-[1-[2-oxo-2-[3-[6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]ethyl]indol-7-yl]benzenesulfonamide is COc1cc(C)c(S(=O)(=O)Nc2cccc3ccn(CC(=O)N4CCC(N5CCc6cc(CN7CCCCC7)ccc6C5)C4)c23)c(C)c1.
What is the InChIKey of 4-methoxy-2,6-dimethyl-N-[1-[2-oxo-2-[3-[6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]ethyl]indol-7-yl]benzenesulfonamide?
The InChIKey is DTUYFQNWMFWNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N5O4S/c1-27-20-34(47-3)21-28(2)38(27)48(45,46)39-35-9-7-8-30-12-18-43(37(30)35)26-36(44)42-19-14-33(25-42)41-17-13-31-22-29(10-11-32(31)24-41)23-40-15-5-4-6-16-40/h7-12,18,20-22,33,39H,4-6,13-17,19,23-26H2,1-3H3.
What are the key properties of 4-methoxy-2,6-dimethyl-N-[1-[2-oxo-2-[3-[6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]ethyl]indol-7-yl]benzenesulfonamide?
4-methoxy-2,6-dimethyl-N-[1-[2-oxo-2-[3-[6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]ethyl]indol-7-yl]benzenesulfonamide has a molecular weight of 669.89 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,6-dimethyl-N-[1-[2-oxo-2-[3-[6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]ethyl]indol-7-yl]benzenesulfonamide is sourced from PubChem (CID 46897147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).