N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide

C31H33N5O3 — CID 164619145

IUPACN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
SMILESCOc1cc2c(cc1OC)CN(CCNC(=O)c1ccc(C)c(Nc3nccc(-c4ccccc4)n3)c1)CC2
InChIInChI=1S/C31H33N5O3/c1-21-9-10-24(17-27(21)35-31-33-13-11-26(34-31)22-7-5-4-6-8-22)30(37)32-14-16-36-15-12-23-18-28(38-2)29(39-3)19-25(23)20-36/h4-11,13,17-19H,12,14-16,20H2,1-3H3,(H,32,37)(H,33,34,35)
InChIKeyBLZPFPHYWPQEKO-UHFFFAOYSA-N
MW523.64 g/mol
LogP5.00
Rot. Bonds9

About N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide

N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide (PubChem CID 164619145) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
PubChem CID164619145
Molecular FormulaC31H33N5O3
Molecular Weight523.64 g/mol
Exact Mass523.26
IUPAC NameN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
SMILESCOc1cc2c(cc1OC)CN(CCNC(=O)c1ccc(C)c(Nc3nccc(-c4ccccc4)n3)c1)CC2
InChIInChI=1S/C31H33N5O3/c1-21-9-10-24(17-27(21)35-31-33-13-11-26(34-31)22-7-5-4-6-8-22)30(37)32-14-16-36-15-12-23-18-28(38-2)29(39-3)19-25(23)20-36/h4-11,13,17-19H,12,14-16,20H2,1-3H3,(H,32,37)(H,33,34,35)
InChIKeyBLZPFPHYWPQEKO-UHFFFAOYSA-N
XLogP5.00
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-phenylpyrimidin-2-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-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide (CID 164619145) is N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide is COc1cc2c(cc1OC)CN(CCNC(=O)c1ccc(C)c(Nc3nccc(-c4ccccc4)n3)c1)CC2.
What is the InChIKey of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
The InChIKey is BLZPFPHYWPQEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-21-9-10-24(17-27(21)35-31-33-13-11-26(34-31)22-7-5-4-6-8-22)30(37)32-14-16-36-15-12-23-18-28(38-2)29(39-3)19-25(23)20-36/h4-11,13,17-19H,12,14-16,20H2,1-3H3,(H,32,37)(H,33,34,35).
What are the key properties of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide has a molecular weight of 523.64 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 164619145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).