3-(2,4-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione

C23H25N3O6 — CID 75196812

IUPAC3-(2,4-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
SMILESCOc1ccc(N2C(=O)C3CCCCC3N(Cc3cccc([N+](=O)[O-])c3)C2=O)c(OC)c1
InChIInChI=1S/C23H25N3O6/c1-31-17-10-11-20(21(13-17)32-2)25-22(27)18-8-3-4-9-19(18)24(23(25)28)14-15-6-5-7-16(12-15)26(29)30/h5-7,10-13,18-19H,3-4,8-9,14H2,1-2H3
InChIKeyJQRQWHQOZCKSEJ-UHFFFAOYSA-N
MW439.47 g/mol
LogP4.14
Rot. Bonds6

About 3-(2,4-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione

3-(2,4-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione (PubChem CID 75196812) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
PubChem CID75196812
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name3-(2,4-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
SMILESCOc1ccc(N2C(=O)C3CCCCC3N(Cc3cccc([N+](=O)[O-])c3)C2=O)c(OC)c1
InChIInChI=1S/C23H25N3O6/c1-31-17-10-11-20(21(13-17)32-2)25-22(27)18-8-3-4-9-19(18)24(23(25)28)14-15-6-5-7-16(12-15)26(29)30/h5-7,10-13,18-19H,3-4,8-9,14H2,1-2H3
InChIKeyJQRQWHQOZCKSEJ-UHFFFAOYSA-N
XLogP4.14
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione
CID 156590588
2-(2-methoxy-4-nitrophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 67060270
2-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]pyrrolidine
CID 46266484
5-methoxy-1-[(3-nitrophenyl)methyl]indole
CID 116619348
(3aR,7aS)-2-(3-nitrophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2245221
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126227
4-benzoyl-2-(2-methoxy-4-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 4910194
(3aR,4S,8aS,8bS)-4-benzoyl-2-(2-methoxy-4-nitrophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 93225478
(3aR,6aR)-3-(4-ethylphenyl)-1-[(3-nitrophenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 41434626
1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
CID 782292
3-ethyl-1-[(3-methylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 78411686
(3R,4R)-4-(2,4-dimethoxyphenyl)-3-(3-nitrophenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one
CID 129377166

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione (CID 75196812) is 3-(2,4-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione is COc1ccc(N2C(=O)C3CCCCC3N(Cc3cccc([N+](=O)[O-])c3)C2=O)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The InChIKey is JQRQWHQOZCKSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-31-17-10-11-20(21(13-17)32-2)25-22(27)18-8-3-4-9-19(18)24(23(25)28)14-15-6-5-7-16(12-15)26(29)30/h5-7,10-13,18-19H,3-4,8-9,14H2,1-2H3.
What are the key properties of 3-(2,4-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
3-(2,4-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione has a molecular weight of 439.47 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione is sourced from PubChem (CID 75196812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).