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

C29H34N4O3 — CID 138464288

IUPAC2-amino-8-[2-(2-methoxyethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(CCOC)ccc4c3)cc2N=C(N)C1
InChIInChI=1S/C29H34N4O3/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)14-15-36-3/h6-10,13,16-18H,4-5,11-12,14-15,19H2,1-3H3,(H2,30,31)
InChIKeyLJKPBLQTCZYDNR-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.74
Rot. Bonds9

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

2-amino-8-[2-(2-methoxyethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138464288) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-amino-8-[2-(2-methoxyethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-[2-(2-methoxyethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID138464288
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name2-amino-8-[2-(2-methoxyethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(CCOC)ccc4c3)cc2N=C(N)C1
InChIInChI=1S/C29H34N4O3/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)14-15-36-3/h6-10,13,16-18H,4-5,11-12,14-15,19H2,1-3H3,(H2,30,31)
InChIKeyLJKPBLQTCZYDNR-UHFFFAOYSA-N
XLogP4.74
TPSA89.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Motolimod
CID 16049404
N-[2-[2-methoxyethyl(methyl)amino]ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
CID 90644363
2-amino-8-N-(3-methylphenyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510240
2-amino-8-N-(3-ethylphenyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510276
2-amino-8-N-(3,5-dimethylphenyl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510297
N-(3-methoxypropyl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
CID 3508056
3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(2-phenylpropyl)-N-prop-2-enyl-4H-quinazoline-7-carboxamide
CID 45488643
2-amino-8-N-phenyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510230
2-amino-4-N-[[4-(aminomethyl)phenyl]methyl]-8-N-(3-methylphenyl)-4-N-propyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510237
2-amino-4-N-butyl-4-N-(2-hydroxyethyl)-8-N-(3-methylphenyl)-3H-1-benzazepine-4,8-dicarboxamide
CID 122510261
2-amino-N8-[3-(5-aminopentyl)phenyl]-N4,N4-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510263
2-amino-8-N-[3-(aminomethyl)-5-methylphenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 122510269

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[2-(2-methoxyethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-8-[2-(2-methoxyethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 138464288) is 2-amino-8-[2-(2-methoxyethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-8-[2-(2-methoxyethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-8-[2-(2-methoxyethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(CCOC)ccc4c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-[2-(2-methoxyethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is LJKPBLQTCZYDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/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)14-15-36-3/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-methoxyethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-8-[2-(2-methoxyethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 486.62 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[2-(2-methoxyethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138464288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).