4-(3-chlorophenyl)-6-[3-(2-methylpiperidin-1-yl)propyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C24H31ClN4O2 — CID 46127932

IUPAC4-(3-chlorophenyl)-6-[3-(2-methylpiperidin-1-yl)propyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)NC(c2cccc(Cl)c2)C2=C1CN(CCCN1CCCCC1C)C2=O
InChIInChI=1S/C24H31ClN4O2/c1-3-11-29-20-16-28(14-7-13-27-12-5-4-8-17(27)2)23(30)21(20)22(26-24(29)31)18-9-6-10-19(25)15-18/h3,6,9-10,15,17,22H,1,4-5,7-8,11-14,16H2,2H3,(H,26,31)
InChIKeyBHPWSVDDAHUJOP-UHFFFAOYSA-N
MW442.99 g/mol
LogP3.95
Rot. Bonds7

About 4-(3-chlorophenyl)-6-[3-(2-methylpiperidin-1-yl)propyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

4-(3-chlorophenyl)-6-[3-(2-methylpiperidin-1-yl)propyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 46127932) has the molecular formula C24H31ClN4O2 and a molecular weight of 442.99 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-6-[3-(2-methylpiperidin-1-yl)propyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name4-(3-chlorophenyl)-6-[3-(2-methylpiperidin-1-yl)propyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID46127932
Molecular FormulaC24H31ClN4O2
Molecular Weight442.99 g/mol
Exact Mass442.21
IUPAC Name4-(3-chlorophenyl)-6-[3-(2-methylpiperidin-1-yl)propyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)NC(c2cccc(Cl)c2)C2=C1CN(CCCN1CCCCC1C)C2=O
InChIInChI=1S/C24H31ClN4O2/c1-3-11-29-20-16-28(14-7-13-27-12-5-4-8-17(27)2)23(30)21(20)22(26-24(29)31)18-9-6-10-19(25)15-18/h3,6,9-10,15,17,22H,1,4-5,7-8,11-14,16H2,2H3,(H,26,31)
InChIKeyBHPWSVDDAHUJOP-UHFFFAOYSA-N
XLogP3.95
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.99
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-chlorophenyl)-6-[3-(2-methylpiperidin-1-yl)propyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione 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 4-(3-chlorophenyl)-6-[3-(2-methylpiperidin-1-yl)propyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 4-(3-chlorophenyl)-6-[3-(2-methylpiperidin-1-yl)propyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 46127932) is 4-(3-chlorophenyl)-6-[3-(2-methylpiperidin-1-yl)propyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 4-(3-chlorophenyl)-6-[3-(2-methylpiperidin-1-yl)propyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 4-(3-chlorophenyl)-6-[3-(2-methylpiperidin-1-yl)propyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)NC(c2cccc(Cl)c2)C2=C1CN(CCCN1CCCCC1C)C2=O.
What is the InChIKey of 4-(3-chlorophenyl)-6-[3-(2-methylpiperidin-1-yl)propyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is BHPWSVDDAHUJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O2/c1-3-11-29-20-16-28(14-7-13-27-12-5-4-8-17(27)2)23(30)21(20)22(26-24(29)31)18-9-6-10-19(25)15-18/h3,6,9-10,15,17,22H,1,4-5,7-8,11-14,16H2,2H3,(H,26,31).
What are the key properties of 4-(3-chlorophenyl)-6-[3-(2-methylpiperidin-1-yl)propyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
4-(3-chlorophenyl)-6-[3-(2-methylpiperidin-1-yl)propyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 442.99 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-6-[3-(2-methylpiperidin-1-yl)propyl]-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 46127932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).