2,4-dioxo-3-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide

C23H26N4O3 — CID 167998629

IUPAC2,4-dioxo-3-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
SMILESO=C(NCc1ccccn1)C1CCC2C(=O)N(CCc3ccccc3)C(=O)NC2C1
InChIInChI=1S/C23H26N4O3/c28-21(25-15-18-8-4-5-12-24-18)17-9-10-19-20(14-17)26-23(30)27(22(19)29)13-11-16-6-2-1-3-7-16/h1-8,12,17,19-20H,9-11,13-15H2,(H,25,28)(H,26,30)
InChIKeyVXAQUNXGBSNBTC-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.28
Rot. Bonds6

About 2,4-dioxo-3-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide

2,4-dioxo-3-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide (PubChem CID 167998629) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2,4-dioxo-3-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name2,4-dioxo-3-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
PubChem CID167998629
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name2,4-dioxo-3-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
SMILESO=C(NCc1ccccn1)C1CCC2C(=O)N(CCc3ccccc3)C(=O)NC2C1
InChIInChI=1S/C23H26N4O3/c28-21(25-15-18-8-4-5-12-24-18)17-9-10-19-20(14-17)26-23(30)27(22(19)29)13-11-16-6-2-1-3-7-16/h1-8,12,17,19-20H,9-11,13-15H2,(H,25,28)(H,26,30)
InChIKeyVXAQUNXGBSNBTC-UHFFFAOYSA-N
XLogP2.28
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,4-dioxo-3-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-phenylpropanoyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 46411181
3-(2-methoxyethyl)-4-oxo-N-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
CID 78345025
(3S,5S)-1-benzyl-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 56875384
(3R)-1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 7337056
4-N-cyclopropyl-1-N-(pyridin-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109144683
1-[2,4-dioxo-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 167997962
N-(pyridin-2-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 56832240
4-N-benzyl-4-N-methyl-1-N-(pyridin-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148278
(3R,5S)-1-(cyclopropylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 133114419
7-chloro-3-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
CID 78315540
(3R)-1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 97151949
cis-(1R,3S)-3-(2-pyridin-2-ylethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 74235631

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-3-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide?
The IUPAC name of 2,4-dioxo-3-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide (CID 167998629) is 2,4-dioxo-3-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 2,4-dioxo-3-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide?
The canonical SMILES for 2,4-dioxo-3-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide is O=C(NCc1ccccn1)C1CCC2C(=O)N(CCc3ccccc3)C(=O)NC2C1.
What is the InChIKey of 2,4-dioxo-3-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide?
The InChIKey is VXAQUNXGBSNBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c28-21(25-15-18-8-4-5-12-24-18)17-9-10-19-20(14-17)26-23(30)27(22(19)29)13-11-16-6-2-1-3-7-16/h1-8,12,17,19-20H,9-11,13-15H2,(H,25,28)(H,26,30).
What are the key properties of 2,4-dioxo-3-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide?
2,4-dioxo-3-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-3-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 167998629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).