N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]quinoline-3-carboxamide

C29H29N3O3 — CID 24882446

IUPACN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]quinoline-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIInChI=1S/C29H29N3O3/c1-34-27-16-21-12-14-32(19-24(21)17-28(27)35-2)13-11-20-7-9-25(10-8-20)31-29(33)23-15-22-5-3-4-6-26(22)30-18-23/h3-10,15-18H,11-14,19H2,1-2H3,(H,31,33)
InChIKeyJRAUGJQOFHLBMH-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.11
Rot. Bonds7

About N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]quinoline-3-carboxamide

N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]quinoline-3-carboxamide (PubChem CID 24882446) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]quinoline-3-carboxamide
PubChem CID24882446
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC NameN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]quinoline-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIInChI=1S/C29H29N3O3/c1-34-27-16-21-12-14-32(19-24(21)17-28(27)35-2)13-11-20-7-9-25(10-8-20)31-29(33)23-15-22-5-3-4-6-26(22)30-18-23/h3-10,15-18H,11-14,19H2,1-2H3,(H,31,33)
InChIKeyJRAUGJQOFHLBMH-UHFFFAOYSA-N
XLogP5.11
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]quinoline-3-carboxamide 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-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]quinoline-3-carboxamide?
The IUPAC name of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]quinoline-3-carboxamide (CID 24882446) is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]quinoline-3-carboxamide?
The canonical SMILES for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]quinoline-3-carboxamide is COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cnc4ccccc4c3)cc1)CC2.
What is the InChIKey of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]quinoline-3-carboxamide?
The InChIKey is JRAUGJQOFHLBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-34-27-16-21-12-14-32(19-24(21)17-28(27)35-2)13-11-20-7-9-25(10-8-20)31-29(33)23-15-22-5-3-4-6-26(22)30-18-23/h3-10,15-18H,11-14,19H2,1-2H3,(H,31,33).
What are the key properties of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]quinoline-3-carboxamide?
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]quinoline-3-carboxamide has a molecular weight of 467.57 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]quinoline-3-carboxamide is sourced from PubChem (CID 24882446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).