2-[3-[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide;hydrate;hydrochloride

C27H31ClN4O3 — CID 91667649

IUPAC2-[3-[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide;hydrate;hydrochloride
SMILESCNC(=O)Cn1c(=O)n(C2CCN([C@@H]3Cc4cccc5cccc3c45)CC2)c2ccccc21.Cl.O
InChIInChI=1S/C27H28N4O2.ClH.H2O/c1-28-25(32)17-30-22-10-2-3-11-23(22)31(27(30)33)20-12-14-29(15-13-20)24-16-19-8-4-6-18-7-5-9-21(24)26(18)19;;/h2-11,20,24H,12-17H2,1H3,(H,28,32);1H;1H2/t24-;;/m1../s1
InChIKeyNZSPJWUQIIWTKM-PPLJNSMQSA-N
MW495.02 g/mol
LogP3.23
Rot. Bonds4

About 2-[3-[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide;hydrate;hydrochloride

2-[3-[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide;hydrate;hydrochloride (PubChem CID 91667649) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is 2-[3-[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide;hydrate;hydrochloride.

Molecular Properties

Compound Name2-[3-[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide;hydrate;hydrochloride
PubChem CID91667649
Molecular FormulaC27H31ClN4O3
Molecular Weight495.02 g/mol
Exact Mass494.21
IUPAC Name2-[3-[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide;hydrate;hydrochloride
SMILESCNC(=O)Cn1c(=O)n(C2CCN([C@@H]3Cc4cccc5cccc3c45)CC2)c2ccccc21.Cl.O
InChIInChI=1S/C27H28N4O2.ClH.H2O/c1-28-25(32)17-30-22-10-2-3-11-23(22)31(27(30)33)20-12-14-29(15-13-20)24-16-19-8-4-6-18-7-5-9-21(24)26(18)19;;/h2-11,20,24H,12-17H2,1H3,(H,28,32);1H;1H2/t24-;;/m1../s1
InChIKeyNZSPJWUQIIWTKM-PPLJNSMQSA-N
XLogP3.23
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide;hydrate;hydrochloride 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-[3-[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide;hydrate;hydrochloride?
The IUPAC name of 2-[3-[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide;hydrate;hydrochloride (CID 91667649) is 2-[3-[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide;hydrate;hydrochloride.
What is the SMILES notation for 2-[3-[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide;hydrate;hydrochloride?
The canonical SMILES for 2-[3-[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide;hydrate;hydrochloride is CNC(=O)Cn1c(=O)n(C2CCN([C@@H]3Cc4cccc5cccc3c45)CC2)c2ccccc21.Cl.O.
What is the InChIKey of 2-[3-[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide;hydrate;hydrochloride?
The InChIKey is NZSPJWUQIIWTKM-PPLJNSMQSA-N. The full InChI is InChI=1S/C27H28N4O2.ClH.H2O/c1-28-25(32)17-30-22-10-2-3-11-23(22)31(27(30)33)20-12-14-29(15-13-20)24-16-19-8-4-6-18-7-5-9-21(24)26(18)19;;/h2-11,20,24H,12-17H2,1H3,(H,28,32);1H;1H2/t24-;;/m1../s1.
What are the key properties of 2-[3-[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide;hydrate;hydrochloride?
2-[3-[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide;hydrate;hydrochloride has a molecular weight of 495.02 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[(1R)-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]-N-methylacetamide;hydrate;hydrochloride is sourced from PubChem (CID 91667649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).