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

C30H35ClN4O4S — CID 138464292

IUPAC2-amino-6-chloro-8-[3-methyl-2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2c(Cl)cc(-c3ccc4c(=O)n(CCS(C)(=O)=O)c(C)cc4c3)cc2N=C(N)C1
InChIInChI=1S/C30H35ClN4O4S/c1-5-9-34(10-6-2)29(36)23-15-25-26(31)16-21(17-27(25)33-28(32)18-23)20-7-8-24-22(14-20)13-19(3)35(30(24)37)11-12-40(4,38)39/h7-8,13-17H,5-6,9-12,18H2,1-4H3,(H2,32,33)
InChIKeyPQCUMFCLEGEDKM-UHFFFAOYSA-N
MW583.15 g/mol
LogP5.10
Rot. Bonds9

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

2-amino-6-chloro-8-[3-methyl-2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138464292) has the molecular formula C30H35ClN4O4S and a molecular weight of 583.15 g/mol. Its IUPAC name is 2-amino-6-chloro-8-[3-methyl-2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-6-chloro-8-[3-methyl-2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID138464292
Molecular FormulaC30H35ClN4O4S
Molecular Weight583.15 g/mol
Exact Mass582.21
IUPAC Name2-amino-6-chloro-8-[3-methyl-2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2c(Cl)cc(-c3ccc4c(=O)n(CCS(C)(=O)=O)c(C)cc4c3)cc2N=C(N)C1
InChIInChI=1S/C30H35ClN4O4S/c1-5-9-34(10-6-2)29(36)23-15-25-26(31)16-21(17-27(25)33-28(32)18-23)20-7-8-24-22(14-20)13-19(3)35(30(24)37)11-12-40(4,38)39/h7-8,13-17H,5-6,9-12,18H2,1-4H3,(H2,32,33)
InChIKeyPQCUMFCLEGEDKM-UHFFFAOYSA-N
XLogP5.10
TPSA114.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.15
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-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-chloro-8-[3-methyl-2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 138464292) is 2-amino-6-chloro-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-chloro-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-chloro-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(Cl)cc(-c3ccc4c(=O)n(CCS(C)(=O)=O)c(C)cc4c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-6-chloro-8-[3-methyl-2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is PQCUMFCLEGEDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O4S/c1-5-9-34(10-6-2)29(36)23-15-25-26(31)16-21(17-27(25)33-28(32)18-23)20-7-8-24-22(14-20)13-19(3)35(30(24)37)11-12-40(4,38)39/h7-8,13-17H,5-6,9-12,18H2,1-4H3,(H2,32,33).
What are the key properties of 2-amino-6-chloro-8-[3-methyl-2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-6-chloro-8-[3-methyl-2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 583.15 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-8-[3-methyl-2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138464292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).