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

C30H34ClN5O3 — CID 138464072

IUPAC2-amino-6-chloro-8-[2-[2-(dimethylamino)-2-oxoethyl]-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2c(Cl)cc(-c3ccc4c(=O)n(CC(=O)N(C)C)ccc4c3)cc2N=C(N)C1
InChIInChI=1S/C30H34ClN5O3/c1-5-10-35(11-6-2)29(38)22-14-24-25(31)15-21(16-26(24)33-27(32)17-22)19-7-8-23-20(13-19)9-12-36(30(23)39)18-28(37)34(3)4/h7-9,12-16H,5-6,10-11,17-18H2,1-4H3,(H2,32,33)
InChIKeyINUIAAOEOVKIDU-UHFFFAOYSA-N
MW548.09 g/mol
LogP4.83
Rot. Bonds8

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

2-amino-6-chloro-8-[2-[2-(dimethylamino)-2-oxoethyl]-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138464072) has the molecular formula C30H34ClN5O3 and a molecular weight of 548.09 g/mol. Its IUPAC name is 2-amino-6-chloro-8-[2-[2-(dimethylamino)-2-oxoethyl]-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-6-chloro-8-[2-[2-(dimethylamino)-2-oxoethyl]-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID138464072
Molecular FormulaC30H34ClN5O3
Molecular Weight548.09 g/mol
Exact Mass547.24
IUPAC Name2-amino-6-chloro-8-[2-[2-(dimethylamino)-2-oxoethyl]-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2c(Cl)cc(-c3ccc4c(=O)n(CC(=O)N(C)C)ccc4c3)cc2N=C(N)C1
InChIInChI=1S/C30H34ClN5O3/c1-5-10-35(11-6-2)29(38)22-14-24-25(31)15-21(16-26(24)33-27(32)17-22)19-7-8-23-20(13-19)9-12-36(30(23)39)18-28(37)34(3)4/h7-9,12-16H,5-6,10-11,17-18H2,1-4H3,(H2,32,33)
InChIKeyINUIAAOEOVKIDU-UHFFFAOYSA-N
XLogP4.83
TPSA101.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.09
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-8-[2-[2-(dimethylamino)-2-oxoethyl]-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-6-chloro-8-[2-[2-(dimethylamino)-2-oxoethyl]-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 138464072) is 2-amino-6-chloro-8-[2-[2-(dimethylamino)-2-oxoethyl]-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-(dimethylamino)-2-oxoethyl]-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-6-chloro-8-[2-[2-(dimethylamino)-2-oxoethyl]-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2c(Cl)cc(-c3ccc4c(=O)n(CC(=O)N(C)C)ccc4c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-6-chloro-8-[2-[2-(dimethylamino)-2-oxoethyl]-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is INUIAAOEOVKIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O3/c1-5-10-35(11-6-2)29(38)22-14-24-25(31)15-21(16-26(24)33-27(32)17-22)19-7-8-23-20(13-19)9-12-36(30(23)39)18-28(37)34(3)4/h7-9,12-16H,5-6,10-11,17-18H2,1-4H3,(H2,32,33).
What are the key properties of 2-amino-6-chloro-8-[2-[2-(dimethylamino)-2-oxoethyl]-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-6-chloro-8-[2-[2-(dimethylamino)-2-oxoethyl]-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 548.09 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-8-[2-[2-(dimethylamino)-2-oxoethyl]-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138464072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).