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

C29H34N4O3 — CID 138463967

IUPAC2-amino-8-[2-(2-hydroxypropyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(CC(C)O)ccc4c3)cc2N=C(N)C1
InChIInChI=1S/C29H34N4O3/c1-4-11-32(12-5-2)28(35)24-15-23-7-6-21(16-26(23)31-27(30)17-24)20-8-9-25-22(14-20)10-13-33(29(25)36)18-19(3)34/h6-10,13-16,19,34H,4-5,11-12,17-18H2,1-3H3,(H2,30,31)
InChIKeyGBFZIRDDNRBESV-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.47
Rot. Bonds8

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

2-amino-8-[2-(2-hydroxypropyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138463967) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-amino-8-[2-(2-hydroxypropyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-[2-(2-hydroxypropyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID138463967
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name2-amino-8-[2-(2-hydroxypropyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(CC(C)O)ccc4c3)cc2N=C(N)C1
InChIInChI=1S/C29H34N4O3/c1-4-11-32(12-5-2)28(35)24-15-23-7-6-21(16-26(23)31-27(30)17-24)20-8-9-25-22(14-20)10-13-33(29(25)36)18-19(3)34/h6-10,13-16,19,34H,4-5,11-12,17-18H2,1-3H3,(H2,30,31)
InChIKeyGBFZIRDDNRBESV-UHFFFAOYSA-N
XLogP4.47
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[6-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]-1-oxoisoquinolin-2-yl]methylphosphonic acid
CID 138464412
2-amino-8-[2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138463851
2-amino-8-[2-(2-methoxyethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138464288
2-amino-8-[1-oxo-2-(pyridin-2-ylmethyl)isoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138464265
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-8-(4-hydroxyphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 51034180
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-[2-[2-(methylsulfanylamino)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 166971273
2-amino-8-[2-[2-(1-methylpyrazol-3-yl)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138656476
2-amino-8-[5-(2-hydroxy-2-methylpropyl)-4-oxothieno[3,2-c]pyridin-2-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138464347
2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetic acid
CID 50943463

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[2-(2-hydroxypropyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-8-[2-(2-hydroxypropyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 138463967) is 2-amino-8-[2-(2-hydroxypropyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-8-[2-(2-hydroxypropyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-8-[2-(2-hydroxypropyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(CC(C)O)ccc4c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-[2-(2-hydroxypropyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is GBFZIRDDNRBESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-4-11-32(12-5-2)28(35)24-15-23-7-6-21(16-26(23)31-27(30)17-24)20-8-9-25-22(14-20)10-13-33(29(25)36)18-19(3)34/h6-10,13-16,19,34H,4-5,11-12,17-18H2,1-3H3,(H2,30,31).
What are the key properties of 2-amino-8-[2-(2-hydroxypropyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-8-[2-(2-hydroxypropyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 486.62 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[2-(2-hydroxypropyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138463967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).