2-[(3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methylpyrimidin-4-one

C25H30N4O — CID 88892959

IUPAC2-[(3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methylpyrimidin-4-one
SMILESC=C/C=C(\C=C/C)c1cc(=O)n(C)c(N2CC[C@@H]3CN(Cc4ccccc4)C[C@@H]32)n1
InChIInChI=1S/C25H30N4O/c1-4-9-20(10-5-2)22-15-24(30)27(3)25(26-22)29-14-13-21-17-28(18-23(21)29)16-19-11-7-6-8-12-19/h4-12,15,21,23H,1,13-14,16-18H2,2-3H3/b10-5-,20-9+/t21-,23+/m1/s1
InChIKeyPYJKGBVXQVVFGO-HLAWZLKWSA-N
MW402.54 g/mol
LogP3.64
Rot. Bonds6

About 2-[(3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methylpyrimidin-4-one

2-[(3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methylpyrimidin-4-one (PubChem CID 88892959) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[(3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[(3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methylpyrimidin-4-one
PubChem CID88892959
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name2-[(3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methylpyrimidin-4-one
SMILESC=C/C=C(\C=C/C)c1cc(=O)n(C)c(N2CC[C@@H]3CN(Cc4ccccc4)C[C@@H]32)n1
InChIInChI=1S/C25H30N4O/c1-4-9-20(10-5-2)22-15-24(30)27(3)25(26-22)29-14-13-21-17-28(18-23(21)29)16-19-11-7-6-8-12-19/h4-12,15,21,23H,1,13-14,16-18H2,2-3H3/b10-5-,20-9+/t21-,23+/m1/s1
InChIKeyPYJKGBVXQVVFGO-HLAWZLKWSA-N
XLogP3.64
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[(3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methylpyrimidin-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methylpyrimidin-4-one?
The IUPAC name of 2-[(3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methylpyrimidin-4-one (CID 88892959) is 2-[(3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-[(3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methylpyrimidin-4-one?
The canonical SMILES for 2-[(3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methylpyrimidin-4-one is C=C/C=C(\C=C/C)c1cc(=O)n(C)c(N2CC[C@@H]3CN(Cc4ccccc4)C[C@@H]32)n1.
What is the InChIKey of 2-[(3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methylpyrimidin-4-one?
The InChIKey is PYJKGBVXQVVFGO-HLAWZLKWSA-N. The full InChI is InChI=1S/C25H30N4O/c1-4-9-20(10-5-2)22-15-24(30)27(3)25(26-22)29-14-13-21-17-28(18-23(21)29)16-19-11-7-6-8-12-19/h4-12,15,21,23H,1,13-14,16-18H2,2-3H3/b10-5-,20-9+/t21-,23+/m1/s1.
What are the key properties of 2-[(3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methylpyrimidin-4-one?
2-[(3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methylpyrimidin-4-one has a molecular weight of 402.54 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 88892959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).