1-[(3,4-dichlorophenyl)methyl]-6-methoxy-2-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

C31H30Cl2N4O4 — CID 22643354

IUPAC1-[(3,4-dichlorophenyl)methyl]-6-methoxy-2-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESCOc1cc2c(cc1C(=O)O)C(Cc1ccc(Cl)c(Cl)c1)N(CCNC(=O)Nc1cc(C)nc3ccccc13)CC2
InChIInChI=1S/C31H30Cl2N4O4/c1-18-13-27(21-5-3-4-6-26(21)35-18)36-31(40)34-10-12-37-11-9-20-16-29(41-2)23(30(38)39)17-22(20)28(37)15-19-7-8-24(32)25(33)14-19/h3-8,13-14,16-17,28H,9-12,15H2,1-2H3,(H,38,39)(H2,34,35,36,40)
InChIKeyVTJFXCVDGLHCMY-UHFFFAOYSA-N
MW593.51 g/mol
LogP6.52
Rot. Bonds8

About 1-[(3,4-dichlorophenyl)methyl]-6-methoxy-2-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

1-[(3,4-dichlorophenyl)methyl]-6-methoxy-2-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (PubChem CID 22643354) has the molecular formula C31H30Cl2N4O4 and a molecular weight of 593.51 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-6-methoxy-2-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-6-methoxy-2-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
PubChem CID22643354
Molecular FormulaC31H30Cl2N4O4
Molecular Weight593.51 g/mol
Exact Mass592.16
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-6-methoxy-2-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESCOc1cc2c(cc1C(=O)O)C(Cc1ccc(Cl)c(Cl)c1)N(CCNC(=O)Nc1cc(C)nc3ccccc13)CC2
InChIInChI=1S/C31H30Cl2N4O4/c1-18-13-27(21-5-3-4-6-26(21)35-18)36-31(40)34-10-12-37-11-9-20-16-29(41-2)23(30(38)39)17-22(20)28(37)15-19-7-8-24(32)25(33)14-19/h3-8,13-14,16-17,28H,9-12,15H2,1-2H3,(H,38,39)(H2,34,35,36,40)
InChIKeyVTJFXCVDGLHCMY-UHFFFAOYSA-N
XLogP6.52
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.51
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[6-[(3,4-dimethoxyphenyl)methyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]ethyl]-3-quinolin-4-ylurea
CID 22643342
1-[2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea
CID 10303848
1-[3-[1-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-3-quinolin-4-ylurea
CID 10302615
1-[(3,4-dichlorophenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylic acid
CID 22643389
1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 11465185
N-[2-[1-[2-(3-fluorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide
CID 10438832
1-(2-methylquinolin-4-yl)-3-[2-(4-phenylpiperidin-1-yl)ethyl]urea
CID 10150609
1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-6,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-quinolin-4-ylurea
CID 10280617
1-[2-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 11272188
2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl N-quinolin-4-ylcarbamate
CID 10185237
N-benzyl-1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-N-phenylpiperidine-4-carboxamide
CID 69220967
1-[2-[4-[2-(3-methylphenyl)ethyl]piperidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 174475479

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-6-methoxy-2-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-6-methoxy-2-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (CID 22643354) is 1-[(3,4-dichlorophenyl)methyl]-6-methoxy-2-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-6-methoxy-2-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-6-methoxy-2-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is COc1cc2c(cc1C(=O)O)C(Cc1ccc(Cl)c(Cl)c1)N(CCNC(=O)Nc1cc(C)nc3ccccc13)CC2.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-6-methoxy-2-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The InChIKey is VTJFXCVDGLHCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2N4O4/c1-18-13-27(21-5-3-4-6-26(21)35-18)36-31(40)34-10-12-37-11-9-20-16-29(41-2)23(30(38)39)17-22(20)28(37)15-19-7-8-24(32)25(33)14-19/h3-8,13-14,16-17,28H,9-12,15H2,1-2H3,(H,38,39)(H2,34,35,36,40).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-6-methoxy-2-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
1-[(3,4-dichlorophenyl)methyl]-6-methoxy-2-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid has a molecular weight of 593.51 g/mol, XLogP of 6.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-6-methoxy-2-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is sourced from PubChem (CID 22643354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).