[1,1-dideuterio-2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethyl] benzoate

C24H24N4O2 — CID 155272482

IUPAC[1,1-dideuterio-2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethyl] benzoate
SMILES[2H]C([2H])(CC1CCN(c2ccn3c(n2)nc2ccccc23)CC1)OC(=O)c1ccccc1
InChIInChI=1S/C24H24N4O2/c29-23(19-6-2-1-3-7-19)30-17-13-18-10-14-27(15-11-18)22-12-16-28-21-9-5-4-8-20(21)25-24(28)26-22/h1-9,12,16,18H,10-11,13-15,17H2/i17D2
InChIKeyXBDNOOYSQSGQDR-FBCWWBABSA-N
MW402.49 g/mol
LogP4.35
Rot. Bonds5

About [1,1-dideuterio-2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethyl] benzoate

[1,1-dideuterio-2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethyl] benzoate (PubChem CID 155272482) has the molecular formula C24H24N4O2 and a molecular weight of 402.49 g/mol. Its IUPAC name is [1,1-dideuterio-2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethyl] benzoate.

Molecular Properties

Compound Name[1,1-dideuterio-2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethyl] benzoate
PubChem CID155272482
Molecular FormulaC24H24N4O2
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name[1,1-dideuterio-2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethyl] benzoate
SMILES[2H]C([2H])(CC1CCN(c2ccn3c(n2)nc2ccccc23)CC1)OC(=O)c1ccccc1
InChIInChI=1S/C24H24N4O2/c29-23(19-6-2-1-3-7-19)30-17-13-18-10-14-27(15-11-18)22-12-16-28-21-9-5-4-8-20(21)25-24(28)26-22/h1-9,12,16,18H,10-11,13-15,17H2/i17D2
InChIKeyXBDNOOYSQSGQDR-FBCWWBABSA-N
XLogP4.35
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1,1-dideuterio-2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethyl] benzoate with MolForge

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Related Compounds

4-(5-Pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoic acid
CID 146315981
Methyl 4-(7-fluoro-6-pyridin-4-ylbenzimidazol-1-yl)benzoate
CID 146316027
Methyl 4-(benzimidazol-1-yl)benzoate
CID 5328451
Ethyl 1-ethyl-2-pyridin-2-ylbenzimidazole-5-carboxylate
CID 4782702
Ethyl 2-methyl-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 665882
benzyl 3-((4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)methyl)piperidine-1-carboxylate
CID 9867983
4-(4-Phenethyl-piperazin-1-yl)-6,7,8,9-tetrahydro-pyrimido[4,5-b]indolizine-10-carboxylic acid methyl ester
CID 10454772
2-Amino-9-(4-benzoyloxy-3-hydroxymethylbut-1-yl)purine
CID 13883194
2-[1-(1-Benzyloxycarbonylpiperidin-3-yl)-ethylamino]-4-[benzimidazol-1-yl]pyrimidine
CID 15550584
Methyl 9-(3-purin-7-ylpropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57397331
Methyl 5-(3-cyclopropyl-6-fluoroimidazo[1,2-a]pyridin-2-yl)pyridine-3-carboxylate
CID 89471867
1-Phenylbenzimidazole deriv. 17
CID 5328430

Frequently Asked Questions

What is the IUPAC name of [1,1-dideuterio-2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethyl] benzoate?
The IUPAC name of [1,1-dideuterio-2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethyl] benzoate (CID 155272482) is [1,1-dideuterio-2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethyl] benzoate.
What is the SMILES notation for [1,1-dideuterio-2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethyl] benzoate?
The canonical SMILES for [1,1-dideuterio-2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethyl] benzoate is [2H]C([2H])(CC1CCN(c2ccn3c(n2)nc2ccccc23)CC1)OC(=O)c1ccccc1.
What is the InChIKey of [1,1-dideuterio-2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethyl] benzoate?
The InChIKey is XBDNOOYSQSGQDR-FBCWWBABSA-N. The full InChI is InChI=1S/C24H24N4O2/c29-23(19-6-2-1-3-7-19)30-17-13-18-10-14-27(15-11-18)22-12-16-28-21-9-5-4-8-20(21)25-24(28)26-22/h1-9,12,16,18H,10-11,13-15,17H2/i17D2.
What are the key properties of [1,1-dideuterio-2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethyl] benzoate?
[1,1-dideuterio-2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethyl] benzoate has a molecular weight of 402.49 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-dideuterio-2-(1-pyrimido[1,2-a]benzimidazol-2-ylpiperidin-4-yl)ethyl] benzoate is sourced from PubChem (CID 155272482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).