4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide

C34H34N4O4S — CID 151731637

IUPAC4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
SMILESCOc1cc(-c2cnc3c(c2)c(-c2ccc(C(=O)N(C)C)cc2)cn3S(=O)(=O)c2ccc(C)cc2)cc2c1CN(C)CC2
InChIInChI=1S/C34H34N4O4S/c1-22-6-12-28(13-7-22)43(40,41)38-21-30(23-8-10-24(11-9-23)34(39)36(2)3)29-17-27(19-35-33(29)38)26-16-25-14-15-37(4)20-31(25)32(18-26)42-5/h6-13,16-19,21H,14-15,20H2,1-5H3
InChIKeyRKRIPUIPUUCIFL-UHFFFAOYSA-N
MW594.74 g/mol
LogP5.61
Rot. Bonds6

About 4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide

4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide (PubChem CID 151731637) has the molecular formula C34H34N4O4S and a molecular weight of 594.74 g/mol. Its IUPAC name is 4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
PubChem CID151731637
Molecular FormulaC34H34N4O4S
Molecular Weight594.74 g/mol
Exact Mass594.23
IUPAC Name4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
SMILESCOc1cc(-c2cnc3c(c2)c(-c2ccc(C(=O)N(C)C)cc2)cn3S(=O)(=O)c2ccc(C)cc2)cc2c1CN(C)CC2
InChIInChI=1S/C34H34N4O4S/c1-22-6-12-28(13-7-22)43(40,41)38-21-30(23-8-10-24(11-9-23)34(39)36(2)3)29-17-27(19-35-33(29)38)26-16-25-14-15-37(4)20-31(25)32(18-26)42-5/h6-13,16-19,21H,14-15,20H2,1-5H3
InChIKeyRKRIPUIPUUCIFL-UHFFFAOYSA-N
XLogP5.61
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.74
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide with MolForge

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Related Compounds

4-[(2,2-dimethyl-3H-1-benzofuran-6-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
CID 68309472
sodium 4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
CID 91937424
3-fluoro-2-isocyanato-5-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-benzamide
CID 57731460
2-amino-3-fluoro-5-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-benzamide
CID 57731478
3-fluoro-5-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(2,2,2-trifluoro-acetylamino)-benzamide
CID 57731522
{2-amino-3-fluoro-5-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-phenyl}-[4-(2-diethylamino-ethyl)-piperazin-1-yl]-methanone
CID 57731559
3-fluoro-5-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-[(pyridin-4-ylmethyl)-amino]-benzamide
CID 57731580
2,3-Difluoro-5-[3-(2-methoxy-phenyl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-benzamide
CID 57731625
3-fluoro-2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 58599510
2-fluoro-2-[3-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylacetamide
CID 68180658
3-fluoro-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1-N,1-N-dimethylbenzene-1,2-dicarboxamide
CID 68694526
3-fluoro-2-[(2-fluoroacetyl)amino]-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 70999899

Frequently Asked Questions

What is the IUPAC name of 4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide (CID 151731637) is 4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide is COc1cc(-c2cnc3c(c2)c(-c2ccc(C(=O)N(C)C)cc2)cn3S(=O)(=O)c2ccc(C)cc2)cc2c1CN(C)CC2.
What is the InChIKey of 4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide?
The InChIKey is RKRIPUIPUUCIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O4S/c1-22-6-12-28(13-7-22)43(40,41)38-21-30(23-8-10-24(11-9-23)34(39)36(2)3)29-17-27(19-35-33(29)38)26-16-25-14-15-37(4)20-31(25)32(18-26)42-5/h6-13,16-19,21H,14-15,20H2,1-5H3.
What are the key properties of 4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide?
4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide has a molecular weight of 594.74 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 151731637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).