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

C29H33ClN4O4S — CID 138464096

IUPAC2-amino-6-chloro-8-[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)ccc4c3)cc2N=C(N)C1
InChIInChI=1S/C29H33ClN4O4S/c1-4-9-33(10-5-2)28(35)22-15-24-25(30)16-21(17-26(24)32-27(31)18-22)19-6-7-23-20(14-19)8-11-34(29(23)36)12-13-39(3,37)38/h6-8,11,14-17H,4-5,9-10,12-13,18H2,1-3H3,(H2,31,32)
InChIKeyCKNRESPWYNPKKJ-UHFFFAOYSA-N
MW569.13 g/mol
LogP4.79
Rot. Bonds9

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

2-amino-6-chloro-8-[2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138464096) has the molecular formula C29H33ClN4O4S and a molecular weight of 569.13 g/mol. Its IUPAC name is 2-amino-6-chloro-8-[2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-6-chloro-8-[2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID138464096
Molecular FormulaC29H33ClN4O4S
Molecular Weight569.13 g/mol
Exact Mass568.19
IUPAC Name2-amino-6-chloro-8-[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)ccc4c3)cc2N=C(N)C1
InChIInChI=1S/C29H33ClN4O4S/c1-4-9-33(10-5-2)28(35)22-15-24-25(30)16-21(17-26(24)32-27(31)18-22)19-6-7-23-20(14-19)8-11-34(29(23)36)12-13-39(3,37)38/h6-8,11,14-17H,4-5,9-10,12-13,18H2,1-3H3,(H2,31,32)
InChIKeyCKNRESPWYNPKKJ-UHFFFAOYSA-N
XLogP4.79
TPSA114.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.13
LogP ≤ 54.79
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-[2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-6-chloro-8-[2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 138464096) is 2-amino-6-chloro-8-[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-[2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-6-chloro-8-[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)ccc4c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-6-chloro-8-[2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is CKNRESPWYNPKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O4S/c1-4-9-33(10-5-2)28(35)22-15-24-25(30)16-21(17-26(24)32-27(31)18-22)19-6-7-23-20(14-19)8-11-34(29(23)36)12-13-39(3,37)38/h6-8,11,14-17H,4-5,9-10,12-13,18H2,1-3H3,(H2,31,32).
What are the key properties of 2-amino-6-chloro-8-[2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-6-chloro-8-[2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 569.13 g/mol, XLogP of 4.79, 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-[2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138464096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).