2-amino-8-[3-(2-methoxyacetyl)-1-methyl-2,4-dioxoquinazolin-7-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

C29H33N5O5 — CID 138656243

IUPAC2-amino-8-[3-(2-methoxyacetyl)-1-methyl-2,4-dioxoquinazolin-7-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(C(=O)COC)c(=O)n(C)c4c3)cc2N=C(N)C1
InChIInChI=1S/C29H33N5O5/c1-5-11-33(12-6-2)27(36)21-13-20-8-7-18(14-23(20)31-25(30)16-21)19-9-10-22-24(15-19)32(3)29(38)34(28(22)37)26(35)17-39-4/h7-10,13-15H,5-6,11-12,16-17H2,1-4H3,(H2,30,31)
InChIKeyFBIJKSAMWVRCFA-UHFFFAOYSA-N
MW531.61 g/mol
LogP3.08
Rot. Bonds8

About 2-amino-8-[3-(2-methoxyacetyl)-1-methyl-2,4-dioxoquinazolin-7-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

2-amino-8-[3-(2-methoxyacetyl)-1-methyl-2,4-dioxoquinazolin-7-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138656243) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-amino-8-[3-(2-methoxyacetyl)-1-methyl-2,4-dioxoquinazolin-7-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-[3-(2-methoxyacetyl)-1-methyl-2,4-dioxoquinazolin-7-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID138656243
Molecular FormulaC29H33N5O5
Molecular Weight531.61 g/mol
Exact Mass531.25
IUPAC Name2-amino-8-[3-(2-methoxyacetyl)-1-methyl-2,4-dioxoquinazolin-7-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(C(=O)COC)c(=O)n(C)c4c3)cc2N=C(N)C1
InChIInChI=1S/C29H33N5O5/c1-5-11-33(12-6-2)27(36)21-13-20-8-7-18(14-23(20)31-25(30)16-21)19-9-10-22-24(15-19)32(3)29(38)34(28(22)37)26(35)17-39-4/h7-10,13-15H,5-6,11-12,16-17H2,1-4H3,(H2,30,31)
InChIKeyFBIJKSAMWVRCFA-UHFFFAOYSA-N
XLogP3.08
TPSA128.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-(4-hydroxyphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 51034180
2-amino-8-(1-oxo-2-pyrimidin-2-ylisoquinolin-6-yl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138656414
2-amino-N,N-dipropyl-8-(4-propylphenyl)-3H-1-benzazepine-4-carboxamide
CID 131968950
2-amino-8-[2-(2-methylsulfonylethyl)-1-oxoisoquinolin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138463851
2-amino-8-[1-oxo-2-[2-(1H-pyrazol-4-yl)ethyl]phthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 138656428
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-(4-ethylsulfanylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 126712959
2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetic acid
CID 50943463
2-amino-8-[2-[2-(methylsulfanylamino)ethyl]-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 166971273
3-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]propanoic acid
CID 90348231

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[3-(2-methoxyacetyl)-1-methyl-2,4-dioxoquinazolin-7-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-8-[3-(2-methoxyacetyl)-1-methyl-2,4-dioxoquinazolin-7-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 138656243) is 2-amino-8-[3-(2-methoxyacetyl)-1-methyl-2,4-dioxoquinazolin-7-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-8-[3-(2-methoxyacetyl)-1-methyl-2,4-dioxoquinazolin-7-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-8-[3-(2-methoxyacetyl)-1-methyl-2,4-dioxoquinazolin-7-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc4c(=O)n(C(=O)COC)c(=O)n(C)c4c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-[3-(2-methoxyacetyl)-1-methyl-2,4-dioxoquinazolin-7-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is FBIJKSAMWVRCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O5/c1-5-11-33(12-6-2)27(36)21-13-20-8-7-18(14-23(20)31-25(30)16-21)19-9-10-22-24(15-19)32(3)29(38)34(28(22)37)26(35)17-39-4/h7-10,13-15H,5-6,11-12,16-17H2,1-4H3,(H2,30,31).
What are the key properties of 2-amino-8-[3-(2-methoxyacetyl)-1-methyl-2,4-dioxoquinazolin-7-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-8-[3-(2-methoxyacetyl)-1-methyl-2,4-dioxoquinazolin-7-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 531.61 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[3-(2-methoxyacetyl)-1-methyl-2,4-dioxoquinazolin-7-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138656243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).