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

C30H32N4O — CID 69322665

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,4-dimethyl-3-[(2-methylquinolin-4-yl)amino]benzamide
SMILESCc1cc(Nc2c(C)ccc(C(=O)NCCN3CCc4ccccc4C3)c2C)c2ccccc2n1
InChIInChI=1S/C30H32N4O/c1-20-12-13-25(30(35)31-15-17-34-16-14-23-8-4-5-9-24(23)19-34)22(3)29(20)33-28-18-21(2)32-27-11-7-6-10-26(27)28/h4-13,18H,14-17,19H2,1-3H3,(H,31,35)(H,32,33)
InChIKeySDSPZOCYBZSUKM-UHFFFAOYSA-N
MW464.61 g/mol
LogP5.69
Rot. Bonds6

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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,4-dimethyl-3-[(2-methylquinolin-4-yl)amino]benzamide (PubChem CID 69322665) has the molecular formula C30H32N4O and a molecular weight of 464.61 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,4-dimethyl-3-[(2-methylquinolin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,4-dimethyl-3-[(2-methylquinolin-4-yl)amino]benzamide
PubChem CID69322665
Molecular FormulaC30H32N4O
Molecular Weight464.61 g/mol
Exact Mass464.26
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,4-dimethyl-3-[(2-methylquinolin-4-yl)amino]benzamide
SMILESCc1cc(Nc2c(C)ccc(C(=O)NCCN3CCc4ccccc4C3)c2C)c2ccccc2n1
InChIInChI=1S/C30H32N4O/c1-20-12-13-25(30(35)31-15-17-34-16-14-23-8-4-5-9-24(23)19-34)22(3)29(20)33-28-18-21(2)32-27-11-7-6-10-26(27)28/h4-13,18H,14-17,19H2,1-3H3,(H,31,35)(H,32,33)
InChIKeySDSPZOCYBZSUKM-UHFFFAOYSA-N
XLogP5.69
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,4-dimethyl-3-[(2-methylquinolin-4-yl)amino]benzamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,4-dimethyl-3-[(2-methylquinolin-4-yl)amino]benzamide (CID 69322665) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,4-dimethyl-3-[(2-methylquinolin-4-yl)amino]benzamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,4-dimethyl-3-[(2-methylquinolin-4-yl)amino]benzamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,4-dimethyl-3-[(2-methylquinolin-4-yl)amino]benzamide is Cc1cc(Nc2c(C)ccc(C(=O)NCCN3CCc4ccccc4C3)c2C)c2ccccc2n1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,4-dimethyl-3-[(2-methylquinolin-4-yl)amino]benzamide?
The InChIKey is SDSPZOCYBZSUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O/c1-20-12-13-25(30(35)31-15-17-34-16-14-23-8-4-5-9-24(23)19-34)22(3)29(20)33-28-18-21(2)32-27-11-7-6-10-26(27)28/h4-13,18H,14-17,19H2,1-3H3,(H,31,35)(H,32,33).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,4-dimethyl-3-[(2-methylquinolin-4-yl)amino]benzamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,4-dimethyl-3-[(2-methylquinolin-4-yl)amino]benzamide has a molecular weight of 464.61 g/mol, XLogP of 5.69, 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]-2,4-dimethyl-3-[(2-methylquinolin-4-yl)amino]benzamide is sourced from PubChem (CID 69322665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).