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

C29H34N4O4S — CID 138463851

IUPAC2-amino-8-[2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(CCS(C)(=O)=O)ccc4c3)cc2N=C(N)C1
InChIInChI=1S/C29H34N4O4S/c1-4-11-32(12-5-2)28(34)24-17-23-7-6-21(18-26(23)31-27(30)19-24)20-8-9-25-22(16-20)10-13-33(29(25)35)14-15-38(3,36)37/h6-10,13,16-18H,4-5,11-12,14-15,19H2,1-3H3,(H2,30,31)
InChIKeyTUZKOJFYTBAIOT-UHFFFAOYSA-N
MW534.68 g/mol
LogP4.14
Rot. Bonds9

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

2-amino-8-[2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138463851) has the molecular formula C29H34N4O4S and a molecular weight of 534.68 g/mol. Its IUPAC name is 2-amino-8-[2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-[2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID138463851
Molecular FormulaC29H34N4O4S
Molecular Weight534.68 g/mol
Exact Mass534.23
IUPAC Name2-amino-8-[2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(CCS(C)(=O)=O)ccc4c3)cc2N=C(N)C1
InChIInChI=1S/C29H34N4O4S/c1-4-11-32(12-5-2)28(34)24-17-23-7-6-21(18-26(23)31-27(30)19-24)20-8-9-25-22(16-20)10-13-33(29(25)35)14-15-38(3,36)37/h6-10,13,16-18H,4-5,11-12,14-15,19H2,1-3H3,(H2,30,31)
InChIKeyTUZKOJFYTBAIOT-UHFFFAOYSA-N
XLogP4.14
TPSA114.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.68
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-8-[2-(2-methoxyethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138464288
2-amino-8-[2-(2-hydroxypropyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138463967
[6-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-1-oxoisoquinolin-2-yl]methylphosphonic acid
CID 138464412
2-amino-8-[1-oxo-2-(pyridin-2-ylmethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138464265
2-amino-N-(2-hydroxyethyl)-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N-propyl-3H-1-benzazepine-4-carboxamide
CID 138464000
8-[2-[(1-acetylazetidin-3-yl)methyl]-1-oxoisoquinolin-6-yl]-2-amino-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138656114
2-amino-8-(1-oxo-2-pyrimidin-2-ylisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138656414
2-amino-6-methyl-8-[3-methyl-2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138464298
2-amino-8-[2-[(1-methylpyrazol-3-yl)methyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138463943
2-amino-8-[3-[(Z)-2-[[1-[2-[[2-amino-8-[2-(2-cyclopropylethyl)-1-oxoisoquinolin-6-yl]-3H-1-benzazepine-4-carbonyl]-propylamino]ethyl]azetidin-3-yl]methyl-methylamino]ethenyl]-4-formylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 166971366
2-amino-8-[2-[2-(methylsulfanylamino)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 166971273
2-amino-6-chloro-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138464141

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-8-[2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 138463851) is 2-amino-8-[2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-8-[2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-8-[2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(CCS(C)(=O)=O)ccc4c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-[2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is TUZKOJFYTBAIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4S/c1-4-11-32(12-5-2)28(34)24-17-23-7-6-21(18-26(23)31-27(30)19-24)20-8-9-25-22(16-20)10-13-33(29(25)35)14-15-38(3,36)37/h6-10,13,16-18H,4-5,11-12,14-15,19H2,1-3H3,(H2,30,31).
What are the key properties of 2-amino-8-[2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-8-[2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 534.68 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138463851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).