2-amino-8-[1-oxo-2-(pyridin-2-ylmethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

C32H33N5O2 — CID 138464265

IUPAC2-amino-8-[1-oxo-2-(pyridin-2-ylmethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(Cc5ccccn5)ccc4c3)cc2N=C(N)C1
InChIInChI=1S/C32H33N5O2/c1-3-14-36(15-4-2)31(38)26-18-25-9-8-23(19-29(25)35-30(33)20-26)22-10-11-28-24(17-22)12-16-37(32(28)39)21-27-7-5-6-13-34-27/h5-13,16-19H,3-4,14-15,20-21H2,1-2H3,(H2,33,35)
InChIKeyDMYJDGYEDNSJBO-UHFFFAOYSA-N
MW519.65 g/mol
LogP5.54
Rot. Bonds8

About 2-amino-8-[1-oxo-2-(pyridin-2-ylmethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

2-amino-8-[1-oxo-2-(pyridin-2-ylmethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138464265) has the molecular formula C32H33N5O2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 2-amino-8-[1-oxo-2-(pyridin-2-ylmethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-[1-oxo-2-(pyridin-2-ylmethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID138464265
Molecular FormulaC32H33N5O2
Molecular Weight519.65 g/mol
Exact Mass519.26
IUPAC Name2-amino-8-[1-oxo-2-(pyridin-2-ylmethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(Cc5ccccn5)ccc4c3)cc2N=C(N)C1
InChIInChI=1S/C32H33N5O2/c1-3-14-36(15-4-2)31(38)26-18-25-9-8-23(19-29(25)35-30(33)20-26)22-10-11-28-24(17-22)12-16-37(32(28)39)21-27-7-5-6-13-34-27/h5-13,16-19H,3-4,14-15,20-21H2,1-2H3,(H2,33,35)
InChIKeyDMYJDGYEDNSJBO-UHFFFAOYSA-N
XLogP5.54
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-amino-8-[1-oxo-2-(pyridin-2-ylmethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-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 2-amino-8-[1-oxo-2-(pyridin-2-ylmethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-8-[1-oxo-2-(pyridin-2-ylmethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 138464265) is 2-amino-8-[1-oxo-2-(pyridin-2-ylmethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-8-[1-oxo-2-(pyridin-2-ylmethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-8-[1-oxo-2-(pyridin-2-ylmethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(Cc5ccccn5)ccc4c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-[1-oxo-2-(pyridin-2-ylmethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is DMYJDGYEDNSJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O2/c1-3-14-36(15-4-2)31(38)26-18-25-9-8-23(19-29(25)35-30(33)20-26)22-10-11-28-24(17-22)12-16-37(32(28)39)21-27-7-5-6-13-34-27/h5-13,16-19H,3-4,14-15,20-21H2,1-2H3,(H2,33,35).
What are the key properties of 2-amino-8-[1-oxo-2-(pyridin-2-ylmethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-8-[1-oxo-2-(pyridin-2-ylmethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 519.65 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[1-oxo-2-(pyridin-2-ylmethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138464265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).