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

C31H38N4O4S — CID 138464298

IUPAC2-amino-6-methyl-8-[3-methyl-2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2c(C)cc(-c3ccc4c(=O)n(CCS(C)(=O)=O)c(C)cc4c3)cc2N=C(N)C1
InChIInChI=1S/C31H38N4O4S/c1-6-10-34(11-7-2)30(36)25-17-27-20(3)14-23(18-28(27)33-29(32)19-25)22-8-9-26-24(16-22)15-21(4)35(31(26)37)12-13-40(5,38)39/h8-9,14-18H,6-7,10-13,19H2,1-5H3,(H2,32,33)
InChIKeyCINWTBTYWMBUQJ-UHFFFAOYSA-N
MW562.74 g/mol
LogP4.75
Rot. Bonds9

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

2-amino-6-methyl-8-[3-methyl-2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138464298) has the molecular formula C31H38N4O4S and a molecular weight of 562.74 g/mol. Its IUPAC name is 2-amino-6-methyl-8-[3-methyl-2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-6-methyl-8-[3-methyl-2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID138464298
Molecular FormulaC31H38N4O4S
Molecular Weight562.74 g/mol
Exact Mass562.26
IUPAC Name2-amino-6-methyl-8-[3-methyl-2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2c(C)cc(-c3ccc4c(=O)n(CCS(C)(=O)=O)c(C)cc4c3)cc2N=C(N)C1
InChIInChI=1S/C31H38N4O4S/c1-6-10-34(11-7-2)30(36)25-17-27-20(3)14-23(18-28(27)33-29(32)19-25)22-8-9-26-24(16-22)15-21(4)35(31(26)37)12-13-40(5,38)39/h8-9,14-18H,6-7,10-13,19H2,1-5H3,(H2,32,33)
InChIKeyCINWTBTYWMBUQJ-UHFFFAOYSA-N
XLogP4.75
TPSA114.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.74
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-methyl-8-[3-methyl-2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-6-methyl-8-[3-methyl-2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 138464298) is 2-amino-6-methyl-8-[3-methyl-2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-6-methyl-8-[3-methyl-2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-6-methyl-8-[3-methyl-2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2c(C)cc(-c3ccc4c(=O)n(CCS(C)(=O)=O)c(C)cc4c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-6-methyl-8-[3-methyl-2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is CINWTBTYWMBUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4S/c1-6-10-34(11-7-2)30(36)25-17-27-20(3)14-23(18-28(27)33-29(32)19-25)22-8-9-26-24(16-22)15-21(4)35(31(26)37)12-13-40(5,38)39/h8-9,14-18H,6-7,10-13,19H2,1-5H3,(H2,32,33).
What are the key properties of 2-amino-6-methyl-8-[3-methyl-2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-6-methyl-8-[3-methyl-2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 562.74 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-methyl-8-[3-methyl-2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138464298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).