2-amino-8-[2-(3-methylsulfonylpropyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

C30H36N4O4S — CID 138463970

IUPAC2-amino-8-[2-(3-methylsulfonylpropyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(CCCS(C)(=O)=O)ccc4c3)cc2N=C(N)C1
InChIInChI=1S/C30H36N4O4S/c1-4-12-33(13-5-2)29(35)25-18-24-8-7-22(19-27(24)32-28(31)20-25)21-9-10-26-23(17-21)11-15-34(30(26)36)14-6-16-39(3,37)38/h7-11,15,17-19H,4-6,12-14,16,20H2,1-3H3,(H2,31,32)
InChIKeyPMPQISFAOXNPOM-UHFFFAOYSA-N
MW548.71 g/mol
LogP4.53
Rot. Bonds10

About 2-amino-8-[2-(3-methylsulfonylpropyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

2-amino-8-[2-(3-methylsulfonylpropyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138463970) has the molecular formula C30H36N4O4S and a molecular weight of 548.71 g/mol. Its IUPAC name is 2-amino-8-[2-(3-methylsulfonylpropyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-[2-(3-methylsulfonylpropyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID138463970
Molecular FormulaC30H36N4O4S
Molecular Weight548.71 g/mol
Exact Mass548.25
IUPAC Name2-amino-8-[2-(3-methylsulfonylpropyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(CCCS(C)(=O)=O)ccc4c3)cc2N=C(N)C1
InChIInChI=1S/C30H36N4O4S/c1-4-12-33(13-5-2)29(35)25-18-24-8-7-22(19-27(24)32-28(31)20-25)21-9-10-26-23(17-21)11-15-34(30(26)36)14-6-16-39(3,37)38/h7-11,15,17-19H,4-6,12-14,16,20H2,1-3H3,(H2,31,32)
InChIKeyPMPQISFAOXNPOM-UHFFFAOYSA-N
XLogP4.53
TPSA114.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.71
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-amino-8-[2-(3-methylsulfonylpropyl)-1-oxoisoquinolin-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-[2-(3-methylsulfonylpropyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-8-[2-(3-methylsulfonylpropyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 138463970) is 2-amino-8-[2-(3-methylsulfonylpropyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-8-[2-(3-methylsulfonylpropyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-8-[2-(3-methylsulfonylpropyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(CCCS(C)(=O)=O)ccc4c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-[2-(3-methylsulfonylpropyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is PMPQISFAOXNPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4S/c1-4-12-33(13-5-2)29(35)25-18-24-8-7-22(19-27(24)32-28(31)20-25)21-9-10-26-23(17-21)11-15-34(30(26)36)14-6-16-39(3,37)38/h7-11,15,17-19H,4-6,12-14,16,20H2,1-3H3,(H2,31,32).
What are the key properties of 2-amino-8-[2-(3-methylsulfonylpropyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-8-[2-(3-methylsulfonylpropyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 548.71 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[2-(3-methylsulfonylpropyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138463970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).