3-piperidin-4-yl-3a,5a,6,6a-tetrahydrocyclopropa[e]benzimidazol-2-one

C13H17N3O — CID 144787515

IUPAC3-piperidin-4-yl-3a,5a,6,6a-tetrahydrocyclopropa[e]benzimidazol-2-one
SMILESO=C1N=C2C3CC3C=CC2N1C1CCNCC1
InChIInChI=1S/C13H17N3O/c17-13-15-12-10-7-8(10)1-2-11(12)16(13)9-3-5-14-6-4-9/h1-2,8-11,14H,3-7H2
InChIKeyJUTIXBODKRMVIL-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.19
Rot. Bonds1

About 3-piperidin-4-yl-3a,5a,6,6a-tetrahydrocyclopropa[e]benzimidazol-2-one

3-piperidin-4-yl-3a,5a,6,6a-tetrahydrocyclopropa[e]benzimidazol-2-one (PubChem CID 144787515) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-piperidin-4-yl-3a,5a,6,6a-tetrahydrocyclopropa[e]benzimidazol-2-one.

Molecular Properties

Compound Name3-piperidin-4-yl-3a,5a,6,6a-tetrahydrocyclopropa[e]benzimidazol-2-one
PubChem CID144787515
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name3-piperidin-4-yl-3a,5a,6,6a-tetrahydrocyclopropa[e]benzimidazol-2-one
SMILESO=C1N=C2C3CC3C=CC2N1C1CCNCC1
InChIInChI=1S/C13H17N3O/c17-13-15-12-10-7-8(10)1-2-11(12)16(13)9-3-5-14-6-4-9/h1-2,8-11,14H,3-7H2
InChIKeyJUTIXBODKRMVIL-UHFFFAOYSA-N
XLogP1.19
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-piperidin-4-yl-3a,5a,6,6a-tetrahydrocyclopropa[e]benzimidazol-2-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 3-piperidin-4-yl-3a,5a,6,6a-tetrahydrocyclopropa[e]benzimidazol-2-one?
The IUPAC name of 3-piperidin-4-yl-3a,5a,6,6a-tetrahydrocyclopropa[e]benzimidazol-2-one (CID 144787515) is 3-piperidin-4-yl-3a,5a,6,6a-tetrahydrocyclopropa[e]benzimidazol-2-one.
What is the SMILES notation for 3-piperidin-4-yl-3a,5a,6,6a-tetrahydrocyclopropa[e]benzimidazol-2-one?
The canonical SMILES for 3-piperidin-4-yl-3a,5a,6,6a-tetrahydrocyclopropa[e]benzimidazol-2-one is O=C1N=C2C3CC3C=CC2N1C1CCNCC1.
What is the InChIKey of 3-piperidin-4-yl-3a,5a,6,6a-tetrahydrocyclopropa[e]benzimidazol-2-one?
The InChIKey is JUTIXBODKRMVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c17-13-15-12-10-7-8(10)1-2-11(12)16(13)9-3-5-14-6-4-9/h1-2,8-11,14H,3-7H2.
What are the key properties of 3-piperidin-4-yl-3a,5a,6,6a-tetrahydrocyclopropa[e]benzimidazol-2-one?
3-piperidin-4-yl-3a,5a,6,6a-tetrahydrocyclopropa[e]benzimidazol-2-one has a molecular weight of 231.30 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-4-yl-3a,5a,6,6a-tetrahydrocyclopropa[e]benzimidazol-2-one is sourced from PubChem (CID 144787515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).