methyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-5-[(2-methylquinolin-4-yl)amino]benzoate

C30H30N4O3 — CID 58958102

IUPACmethyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-5-[(2-methylquinolin-4-yl)amino]benzoate
SMILESCOC(=O)c1cc(Nc2cc(C)nc3ccccc23)cc(C(=O)NCCN2CCc3ccccc3C2)c1
InChIInChI=1S/C30H30N4O3/c1-20-15-28(26-9-5-6-10-27(26)32-20)33-25-17-23(16-24(18-25)30(36)37-2)29(35)31-12-14-34-13-11-21-7-3-4-8-22(21)19-34/h3-10,15-18H,11-14,19H2,1-2H3,(H,31,35)(H,32,33)
InChIKeyRDRIUHNLLSWBCS-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.86
Rot. Bonds7

About methyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-5-[(2-methylquinolin-4-yl)amino]benzoate

methyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-5-[(2-methylquinolin-4-yl)amino]benzoate (PubChem CID 58958102) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is methyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-5-[(2-methylquinolin-4-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-5-[(2-methylquinolin-4-yl)amino]benzoate
PubChem CID58958102
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC Namemethyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-5-[(2-methylquinolin-4-yl)amino]benzoate
SMILESCOC(=O)c1cc(Nc2cc(C)nc3ccccc23)cc(C(=O)NCCN2CCc3ccccc3C2)c1
InChIInChI=1S/C30H30N4O3/c1-20-15-28(26-9-5-6-10-27(26)32-20)33-25-17-23(16-24(18-25)30(36)37-2)29(35)31-12-14-34-13-11-21-7-3-4-8-22(21)19-34/h3-10,15-18H,11-14,19H2,1-2H3,(H,31,35)(H,32,33)
InChIKeyRDRIUHNLLSWBCS-UHFFFAOYSA-N
XLogP4.86
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-5-[(2-methylquinolin-4-yl)amino]benzoate with MolForge

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(2-methylquinolin-4-yl)amino]benzamide
CID 58958126
N-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide
CID 58958066
3-[(2-methylquinolin-4-yl)amino]-N-[2-(7-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide
CID 58958236
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,4-dimethyl-3-[(2-methylquinolin-4-yl)amino]benzamide
CID 69322665
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide
CID 58958075
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3,5-dimethylanilino)benzamide
CID 58958058
N-[2-(1,4-dihydroisoindol-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide
CID 69120974
3-[(2-methylquinolin-4-yl)amino]benzoic acid
CID 43419955
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
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methoxybenzamide
CID 39614213
N-[2-(azepan-1-yl)ethyl]-2-methylquinoline-4-carboxamide
CID 46291441
methyl 4-anilino-2-methylquinoline-6-carboxylate
CID 730938

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-5-[(2-methylquinolin-4-yl)amino]benzoate?
The IUPAC name of methyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-5-[(2-methylquinolin-4-yl)amino]benzoate (CID 58958102) is methyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-5-[(2-methylquinolin-4-yl)amino]benzoate.
What is the SMILES notation for methyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-5-[(2-methylquinolin-4-yl)amino]benzoate?
The canonical SMILES for methyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-5-[(2-methylquinolin-4-yl)amino]benzoate is COC(=O)c1cc(Nc2cc(C)nc3ccccc23)cc(C(=O)NCCN2CCc3ccccc3C2)c1.
What is the InChIKey of methyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-5-[(2-methylquinolin-4-yl)amino]benzoate?
The InChIKey is RDRIUHNLLSWBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-20-15-28(26-9-5-6-10-27(26)32-20)33-25-17-23(16-24(18-25)30(36)37-2)29(35)31-12-14-34-13-11-21-7-3-4-8-22(21)19-34/h3-10,15-18H,11-14,19H2,1-2H3,(H,31,35)(H,32,33).
What are the key properties of methyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-5-[(2-methylquinolin-4-yl)amino]benzoate?
methyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-5-[(2-methylquinolin-4-yl)amino]benzoate has a molecular weight of 494.60 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-5-[(2-methylquinolin-4-yl)amino]benzoate is sourced from PubChem (CID 58958102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).