3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione

C24H28N4O6 — CID 156590588

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(CCN2C(=O)C3CCCNC3N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1OC
InChIInChI=1S/C24H28N4O6/c1-33-20-9-8-16(14-21(20)34-2)10-12-26-23(29)19-7-4-11-25-22(19)27(24(26)30)15-17-5-3-6-18(13-17)28(31)32/h3,5-6,8-9,13-14,19,22,25H,4,7,10-12,15H2,1-2H3
InChIKeyFEYKCECRZOIJSV-UHFFFAOYSA-N
MW468.51 g/mol
LogP2.94
Rot. Bonds8

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

3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 156590588) has the molecular formula C24H28N4O6 and a molecular weight of 468.51 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID156590588
Molecular FormulaC24H28N4O6
Molecular Weight468.51 g/mol
Exact Mass468.20
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(CCN2C(=O)C3CCCNC3N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1OC
InChIInChI=1S/C24H28N4O6/c1-33-20-9-8-16(14-21(20)34-2)10-12-26-23(29)19-7-4-11-25-22(19)27(24(26)30)15-17-5-3-6-18(13-17)28(31)32/h3,5-6,8-9,13-14,19,22,25H,4,7,10-12,15H2,1-2H3
InChIKeyFEYKCECRZOIJSV-UHFFFAOYSA-N
XLogP2.94
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione 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-[(4-bromophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione
CID 74531955
3-(2,4-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 75196812
1-[(3,5-dimethoxyphenyl)methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidine-2,4-dione
CID 73327139
(4Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-nitrophenyl)methylidene]-3-azabicyclo[3.1.0]hexan-2-one
CID 102447636
2-(3,4-dimethoxyphenyl)ethyl-[(3-nitrophenyl)methyl]azanium
CID 2168782
2-[2-(3-nitrophenyl)ethyl]pyrrolidine
CID 104703830
(2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 1121586
1-[(3-nitrophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104942894
6-(3,4-dimethoxyphenyl)-5-ethyl-2-[(3-nitrophenyl)methyl]-4,5-dihydropyridazin-3-one
CID 18623400
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
(2R)-2-(2-methoxy-5-nitrophenyl)pyrrolidine
CID 66519478
2-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 4560237

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 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) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione is COc1ccc(CCN2C(=O)C3CCCNC3N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is FEYKCECRZOIJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O6/c1-33-20-9-8-16(14-21(20)34-2)10-12-26-23(29)19-7-4-11-25-22(19)27(24(26)30)15-17-5-3-6-18(13-17)28(31)32/h3,5-6,8-9,13-14,19,22,25H,4,7,10-12,15H2,1-2H3.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione?
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 468.51 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 156590588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).