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

C29H30N4O — CID 58958126

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(2-methylquinolin-4-yl)amino]benzamide
SMILESCc1cc(Nc2cc(C(=O)NCCN3CCc4ccccc4C3)ccc2C)c2ccccc2n1
InChIInChI=1S/C29H30N4O/c1-20-11-12-23(18-27(20)32-28-17-21(2)31-26-10-6-5-9-25(26)28)29(34)30-14-16-33-15-13-22-7-3-4-8-24(22)19-33/h3-12,17-18H,13-16,19H2,1-2H3,(H,30,34)(H,31,32)
InChIKeyCQTTWUYCYMVBST-UHFFFAOYSA-N
MW450.59 g/mol
LogP5.38
Rot. Bonds6

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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(2-methylquinolin-4-yl)amino]benzamide (PubChem CID 58958126) has the molecular formula C29H30N4O and a molecular weight of 450.59 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(2-methylquinolin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(2-methylquinolin-4-yl)amino]benzamide
PubChem CID58958126
Molecular FormulaC29H30N4O
Molecular Weight450.59 g/mol
Exact Mass450.24
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(2-methylquinolin-4-yl)amino]benzamide
SMILESCc1cc(Nc2cc(C(=O)NCCN3CCc4ccccc4C3)ccc2C)c2ccccc2n1
InChIInChI=1S/C29H30N4O/c1-20-11-12-23(18-27(20)32-28-17-21(2)31-26-10-6-5-9-25(26)28)29(34)30-14-16-33-15-13-22-7-3-4-8-24(22)19-33/h3-12,17-18H,13-16,19H2,1-2H3,(H,30,34)(H,31,32)
InChIKeyCQTTWUYCYMVBST-UHFFFAOYSA-N
XLogP5.38
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,4-dimethyl-3-[(2-methylquinolin-4-yl)amino]benzamide
CID 69322665
methyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-5-[(2-methylquinolin-4-yl)amino]benzoate
CID 58958102
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-(4-benzylpiperazin-1-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide
CID 58958075
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methyl-3-methylsulfonylbenzamide
CID 51117630
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3,5-dimethylanilino)benzamide
CID 58958058
N-[2-(azepan-1-yl)ethyl]-2-methylquinoline-4-carboxamide
CID 46291441
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22550997
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[(R)-methylsulfinyl]benzamide
CID 37495319
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide
CID 71842457

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(2-methylquinolin-4-yl)amino]benzamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(2-methylquinolin-4-yl)amino]benzamide (CID 58958126) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(2-methylquinolin-4-yl)amino]benzamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(2-methylquinolin-4-yl)amino]benzamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(2-methylquinolin-4-yl)amino]benzamide is Cc1cc(Nc2cc(C(=O)NCCN3CCc4ccccc4C3)ccc2C)c2ccccc2n1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(2-methylquinolin-4-yl)amino]benzamide?
The InChIKey is CQTTWUYCYMVBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O/c1-20-11-12-23(18-27(20)32-28-17-21(2)31-26-10-6-5-9-25(26)28)29(34)30-14-16-33-15-13-22-7-3-4-8-24(22)19-33/h3-12,17-18H,13-16,19H2,1-2H3,(H,30,34)(H,31,32).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(2-methylquinolin-4-yl)amino]benzamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(2-methylquinolin-4-yl)amino]benzamide has a molecular weight of 450.59 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(2-methylquinolin-4-yl)amino]benzamide is sourced from PubChem (CID 58958126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).