4-[1-[3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide

C35H38N4O3S — CID 156778003

IUPAC4-[1-[3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide
SMILESCc1cc(-c2cn(S(=O)(=O)C3(C)C=C(c4cc(C)c5c(c4)CN(C)CC5)C=CC3)c3ncccc23)ccc1C(=O)N(C)C
InChIInChI=1S/C35H38N4O3S/c1-23-18-27(19-28-21-38(6)16-13-29(23)28)26-9-7-14-35(3,20-26)43(41,42)39-22-32(31-10-8-15-36-33(31)39)25-11-12-30(24(2)17-25)34(40)37(4)5/h7-12,15,17-20,22H,13-14,16,21H2,1-6H3
InChIKeyKMMPXGBXFCSFQU-UHFFFAOYSA-N
MW594.78 g/mol
LogP5.99
Rot. Bonds5

About 4-[1-[3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide

4-[1-[3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide (PubChem CID 156778003) has the molecular formula C35H38N4O3S and a molecular weight of 594.78 g/mol. Its IUPAC name is 4-[1-[3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide.

Molecular Properties

Compound Name4-[1-[3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide
PubChem CID156778003
Molecular FormulaC35H38N4O3S
Molecular Weight594.78 g/mol
Exact Mass594.27
IUPAC Name4-[1-[3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide
SMILESCc1cc(-c2cn(S(=O)(=O)C3(C)C=C(c4cc(C)c5c(c4)CN(C)CC5)C=CC3)c3ncccc23)ccc1C(=O)N(C)C
InChIInChI=1S/C35H38N4O3S/c1-23-18-27(19-28-21-38(6)16-13-29(23)28)26-9-7-14-35(3,20-26)43(41,42)39-22-32(31-10-8-15-36-33(31)39)25-11-12-30(24(2)17-25)34(40)37(4)5/h7-12,15,17-20,22H,13-14,16,21H2,1-6H3
InChIKeyKMMPXGBXFCSFQU-UHFFFAOYSA-N
XLogP5.99
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.78
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[1-[3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 151021883
CID 151021883
CID 156777996
CID 156777996
CID 164612461
CID 164612461
CID 129202574
CID 129202574
CID 145989653
CID 145989653
CID 90420062
CID 90420062
CID 46842277
CID 46842277
CID 127046818
CID 127046818
CID 90419556
CID 90419556
CID 25285129
CID 25285129
CID 53145001
CID 53145001
CID 53145033
CID 53145033

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide?
The IUPAC name of 4-[1-[3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide (CID 156778003) is 4-[1-[3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide.
What is the SMILES notation for 4-[1-[3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide?
The canonical SMILES for 4-[1-[3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide is Cc1cc(-c2cn(S(=O)(=O)C3(C)C=C(c4cc(C)c5c(c4)CN(C)CC5)C=CC3)c3ncccc23)ccc1C(=O)N(C)C.
What is the InChIKey of 4-[1-[3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide?
The InChIKey is KMMPXGBXFCSFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O3S/c1-23-18-27(19-28-21-38(6)16-13-29(23)28)26-9-7-14-35(3,20-26)43(41,42)39-22-32(31-10-8-15-36-33(31)39)25-11-12-30(24(2)17-25)34(40)37(4)5/h7-12,15,17-20,22H,13-14,16,21H2,1-6H3.
What are the key properties of 4-[1-[3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide?
4-[1-[3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide has a molecular weight of 594.78 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-1-methylcyclohexa-2,4-dien-1-yl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N,2-trimethylbenzamide is sourced from PubChem (CID 156778003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).