N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide

C22H31N3O6 — CID 78313596

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
SMILESCOCCN1C(=O)NC2CC(C(=O)NCCc3ccc(OC)c(OC)c3)CCC2C1=O
InChIInChI=1S/C22H31N3O6/c1-29-11-10-25-21(27)16-6-5-15(13-17(16)24-22(25)28)20(26)23-9-8-14-4-7-18(30-2)19(12-14)31-3/h4,7,12,15-17H,5-6,8-11,13H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyUGZBVRGYJKOITB-UHFFFAOYSA-N
MW433.51 g/mol
LogP1.35
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide (PubChem CID 78313596) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
PubChem CID78313596
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
SMILESCOCCN1C(=O)NC2CC(C(=O)NCCc3ccc(OC)c(OC)c3)CCC2C1=O
InChIInChI=1S/C22H31N3O6/c1-29-11-10-25-21(27)16-6-5-15(13-17(16)24-22(25)28)20(26)23-9-8-14-4-7-18(30-2)19(12-14)31-3/h4,7,12,15-17H,5-6,8-11,13H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyUGZBVRGYJKOITB-UHFFFAOYSA-N
XLogP1.35
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2,4-dioxo-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

3-(2-methoxyethyl)-4-oxo-N-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
CID 78345025
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145625
1-acetyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 6465009
(4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]azepane-4-carboxamide
CID 125447240
N-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
CID 73453155
(2R,4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 28943713
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2-methoxyethyl)oxamide
CID 2250640
3-amino-N-[2-(3-methoxy-4-methylphenyl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119788200
N-[2-(1H-indol-3-yl)ethyl]-2,4-dioxo-3-pentyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
CID 156591480
3-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-(2-pyridin-4-ylethyl)propanamide
CID 75465482
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 18190934
3-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]cyclopentane-1-carboxamide
CID 119774826

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide (CID 78313596) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide is COCCN1C(=O)NC2CC(C(=O)NCCc3ccc(OC)c(OC)c3)CCC2C1=O.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide?
The InChIKey is UGZBVRGYJKOITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O6/c1-29-11-10-25-21(27)16-6-5-15(13-17(16)24-22(25)28)20(26)23-9-8-14-4-7-18(30-2)19(12-14)31-3/h4,7,12,15-17H,5-6,8-11,13H2,1-3H3,(H,23,26)(H,24,28).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 1.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 78313596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).