3-[(2-methylquinolin-4-yl)amino]-N-[2-(7-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide

C34H32N4O — CID 58958236

IUPAC3-[(2-methylquinolin-4-yl)amino]-N-[2-(7-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide
SMILESCc1cc(Nc2cccc(C(=O)NCCN3CCc4ccc(-c5ccccc5)cc4C3)c2)c2ccccc2n1
InChIInChI=1S/C34H32N4O/c1-24-20-33(31-12-5-6-13-32(31)36-24)37-30-11-7-10-28(22-30)34(39)35-17-19-38-18-16-26-14-15-27(21-29(26)23-38)25-8-3-2-4-9-25/h2-15,20-22H,16-19,23H2,1H3,(H,35,39)(H,36,37)
InChIKeyOLRKHHUJFPIEJC-UHFFFAOYSA-N
MW512.66 g/mol
LogP6.74
Rot. Bonds7

About 3-[(2-methylquinolin-4-yl)amino]-N-[2-(7-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide

3-[(2-methylquinolin-4-yl)amino]-N-[2-(7-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide (PubChem CID 58958236) has the molecular formula C34H32N4O and a molecular weight of 512.66 g/mol. Its IUPAC name is 3-[(2-methylquinolin-4-yl)amino]-N-[2-(7-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-[(2-methylquinolin-4-yl)amino]-N-[2-(7-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide
PubChem CID58958236
Molecular FormulaC34H32N4O
Molecular Weight512.66 g/mol
Exact Mass512.26
IUPAC Name3-[(2-methylquinolin-4-yl)amino]-N-[2-(7-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide
SMILESCc1cc(Nc2cccc(C(=O)NCCN3CCc4ccc(-c5ccccc5)cc4C3)c2)c2ccccc2n1
InChIInChI=1S/C34H32N4O/c1-24-20-33(31-12-5-6-13-32(31)36-24)37-30-11-7-10-28(22-30)34(39)35-17-19-38-18-16-26-14-15-27(21-29(26)23-38)25-8-3-2-4-9-25/h2-15,20-22H,16-19,23H2,1H3,(H,35,39)(H,36,37)
InChIKeyOLRKHHUJFPIEJC-UHFFFAOYSA-N
XLogP6.74
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(2-methylquinolin-4-yl)amino]-N-[2-(7-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide with MolForge

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Related Compounds

N-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide
CID 58958066
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]-4-methyl-3-[(2-methylquinolin-4-yl)amino]benzamide
CID 58958126
methyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-5-[(2-methylquinolin-4-yl)amino]benzoate
CID 58958102
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,4-dimethyl-3-[(2-methylquinolin-4-yl)amino]benzamide
CID 69322665
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-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3,5-dimethylanilino)benzamide
CID 58958058
3-[(2-methylquinolin-4-yl)amino]benzamide
CID 90862215
3-(2-methylquinolin-4-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 118779645
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
3-[(2,8-dimethylquinolin-4-yl)amino]benzoic acid
CID 702836

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylquinolin-4-yl)amino]-N-[2-(7-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide?
The IUPAC name of 3-[(2-methylquinolin-4-yl)amino]-N-[2-(7-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide (CID 58958236) is 3-[(2-methylquinolin-4-yl)amino]-N-[2-(7-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide.
What is the SMILES notation for 3-[(2-methylquinolin-4-yl)amino]-N-[2-(7-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide?
The canonical SMILES for 3-[(2-methylquinolin-4-yl)amino]-N-[2-(7-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide is Cc1cc(Nc2cccc(C(=O)NCCN3CCc4ccc(-c5ccccc5)cc4C3)c2)c2ccccc2n1.
What is the InChIKey of 3-[(2-methylquinolin-4-yl)amino]-N-[2-(7-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide?
The InChIKey is OLRKHHUJFPIEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O/c1-24-20-33(31-12-5-6-13-32(31)36-24)37-30-11-7-10-28(22-30)34(39)35-17-19-38-18-16-26-14-15-27(21-29(26)23-38)25-8-3-2-4-9-25/h2-15,20-22H,16-19,23H2,1H3,(H,35,39)(H,36,37).
What are the key properties of 3-[(2-methylquinolin-4-yl)amino]-N-[2-(7-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide?
3-[(2-methylquinolin-4-yl)amino]-N-[2-(7-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide has a molecular weight of 512.66 g/mol, XLogP of 6.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylquinolin-4-yl)amino]-N-[2-(7-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide is sourced from PubChem (CID 58958236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).