N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine

C30H31ClN4O — CID 67252823

IUPACN-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine
SMILESClc1ccc(Nc2cccc3c2CCN(CC2CCOCC2)C3)cc1-c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C30H31ClN4O/c31-27-10-9-24(17-26(27)30-32-18-29(34-30)22-5-2-1-3-6-22)33-28-8-4-7-23-20-35(14-11-25(23)28)19-21-12-15-36-16-13-21/h1-10,17-18,21,33H,11-16,19-20H2,(H,32,34)
InChIKeyJBCCNYQQMXXQQN-UHFFFAOYSA-N
MW499.06 g/mol
LogP6.93
Rot. Bonds6

About N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine

N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 67252823) has the molecular formula C30H31ClN4O and a molecular weight of 499.06 g/mol. Its IUPAC name is N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID67252823
Molecular FormulaC30H31ClN4O
Molecular Weight499.06 g/mol
Exact Mass498.22
IUPAC NameN-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine
SMILESClc1ccc(Nc2cccc3c2CCN(CC2CCOCC2)C3)cc1-c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C30H31ClN4O/c31-27-10-9-24(17-26(27)30-32-18-29(34-30)22-5-2-1-3-6-22)33-28-8-4-7-23-20-35(14-11-25(23)28)19-21-12-15-36-16-13-21/h1-10,17-18,21,33H,11-16,19-20H2,(H,32,34)
InChIKeyJBCCNYQQMXXQQN-UHFFFAOYSA-N
XLogP6.93
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.06
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine 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-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine (CID 67252823) is N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine is Clc1ccc(Nc2cccc3c2CCN(CC2CCOCC2)C3)cc1-c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is JBCCNYQQMXXQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O/c31-27-10-9-24(17-26(27)30-32-18-29(34-30)22-5-2-1-3-6-22)33-28-8-4-7-23-20-35(14-11-25(23)28)19-21-12-15-36-16-13-21/h1-10,17-18,21,33H,11-16,19-20H2,(H,32,34).
What are the key properties of N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine?
N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 499.06 g/mol, XLogP of 6.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 67252823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).