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

C36H38N4O5S — CID 175138462

IUPACN-(2-hydroxypropyl)-4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide
SMILESCOc1cc(-c2cnc3c(c2)c(-c2ccc(C(=O)N(C)CC(C)O)cc2)cn3S(=O)(=O)c2ccc(C)cc2)cc2c1CN(C)CC2
InChIInChI=1S/C36H38N4O5S/c1-23-6-12-30(13-7-23)46(43,44)40-22-32(25-8-10-26(11-9-25)36(42)39(4)20-24(2)41)31-17-29(19-37-35(31)40)28-16-27-14-15-38(3)21-33(27)34(18-28)45-5/h6-13,16-19,22,24,41H,14-15,20-21H2,1-5H3
InChIKeyPFZFSXPRIKIEIC-UHFFFAOYSA-N
MW638.79 g/mol
LogP5.37
Rot. Bonds8

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

N-(2-hydroxypropyl)-4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide (PubChem CID 175138462) has the molecular formula C36H38N4O5S and a molecular weight of 638.79 g/mol. Its IUPAC name is N-(2-hydroxypropyl)-4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-(2-hydroxypropyl)-4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide
PubChem CID175138462
Molecular FormulaC36H38N4O5S
Molecular Weight638.79 g/mol
Exact Mass638.26
IUPAC NameN-(2-hydroxypropyl)-4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide
SMILESCOc1cc(-c2cnc3c(c2)c(-c2ccc(C(=O)N(C)CC(C)O)cc2)cn3S(=O)(=O)c2ccc(C)cc2)cc2c1CN(C)CC2
InChIInChI=1S/C36H38N4O5S/c1-23-6-12-30(13-7-23)46(43,44)40-22-32(25-8-10-26(11-9-25)36(42)39(4)20-24(2)41)31-17-29(19-37-35(31)40)28-16-27-14-15-38(3)21-33(27)34(18-28)45-5/h6-13,16-19,22,24,41H,14-15,20-21H2,1-5H3
InChIKeyPFZFSXPRIKIEIC-UHFFFAOYSA-N
XLogP5.37
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.79
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[(2R)-2-hydroxypropyl]-4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide
CID 172788551
N-[(2R)-2-hydroxypropyl]-4-[5-(5-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide
CID 172804641
4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methyl-N-(oxolan-3-ylmethyl)benzamide
CID 175141425
(1-methylazetidin-3-yl)-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
CID 156778039
N,N-dimethyl-4-[5-(7-methyl-2,3-dihydro-1H-isoindol-5-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 175138514
N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 155777428
N,N-dimethyl-4-[1-(4-methylphenyl)sulfonyl-5-[4-(1-methylpiperidin-3-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 175087120
4-[5-[3-cyano-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 152569225
[3-(dimethylamino)azetidin-1-yl]-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrazol-1-yl]methanone
CID 175254205
N,N-dimethyl-4-[5-[3-methyl-4-(1-methylpiperidin-3-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 155777493
4-[1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol
CID 70648845
2-methyl-2-[4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid
CID 135062758

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxypropyl)-4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide?
The IUPAC name of N-(2-hydroxypropyl)-4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide (CID 175138462) is N-(2-hydroxypropyl)-4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide.
What is the SMILES notation for N-(2-hydroxypropyl)-4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide?
The canonical SMILES for N-(2-hydroxypropyl)-4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide is COc1cc(-c2cnc3c(c2)c(-c2ccc(C(=O)N(C)CC(C)O)cc2)cn3S(=O)(=O)c2ccc(C)cc2)cc2c1CN(C)CC2.
What is the InChIKey of N-(2-hydroxypropyl)-4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide?
The InChIKey is PFZFSXPRIKIEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O5S/c1-23-6-12-30(13-7-23)46(43,44)40-22-32(25-8-10-26(11-9-25)36(42)39(4)20-24(2)41)31-17-29(19-37-35(31)40)28-16-27-14-15-38(3)21-33(27)34(18-28)45-5/h6-13,16-19,22,24,41H,14-15,20-21H2,1-5H3.
What are the key properties of N-(2-hydroxypropyl)-4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide?
N-(2-hydroxypropyl)-4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide has a molecular weight of 638.79 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxypropyl)-4-[5-(8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 175138462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).