1-[(3R,4R)-1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one

C23H33N3O2 — CID 45273042

IUPAC1-[(3R,4R)-1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
SMILESCCn1c(=O)n([C@@H]2CCN(C[C@@H]3C[C@@H]4CC[C@H]3C4)C[C@H]2CO)c2ccccc21
InChIInChI=1S/C23H33N3O2/c1-2-25-21-5-3-4-6-22(21)26(23(25)28)20-9-10-24(14-19(20)15-27)13-18-12-16-7-8-17(18)11-16/h3-6,16-20,27H,2,7-15H2,1H3/t16-,17+,18+,19+,20-/m1/s1
InChIKeyJLJYBYQTMFFXIF-JAZQRGJZSA-N
MW383.54 g/mol
LogP3.11
Rot. Bonds5

About 1-[(3R,4R)-1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one

1-[(3R,4R)-1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one (PubChem CID 45273042) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 1-[(3R,4R)-1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[(3R,4R)-1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
PubChem CID45273042
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name1-[(3R,4R)-1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
SMILESCCn1c(=O)n([C@@H]2CCN(C[C@@H]3C[C@@H]4CC[C@H]3C4)C[C@H]2CO)c2ccccc21
InChIInChI=1S/C23H33N3O2/c1-2-25-21-5-3-4-6-22(21)26(23(25)28)20-9-10-24(14-19(20)15-27)13-18-12-16-7-8-17(18)11-16/h3-6,16-20,27H,2,7-15H2,1H3/t16-,17+,18+,19+,20-/m1/s1
InChIKeyJLJYBYQTMFFXIF-JAZQRGJZSA-N
XLogP3.11
TPSA50.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3R,4R)-1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
The IUPAC name of 1-[(3R,4R)-1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one (CID 45273042) is 1-[(3R,4R)-1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one.
What is the SMILES notation for 1-[(3R,4R)-1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
The canonical SMILES for 1-[(3R,4R)-1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one is CCn1c(=O)n([C@@H]2CCN(C[C@@H]3C[C@@H]4CC[C@H]3C4)C[C@H]2CO)c2ccccc21.
What is the InChIKey of 1-[(3R,4R)-1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
The InChIKey is JLJYBYQTMFFXIF-JAZQRGJZSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-2-25-21-5-3-4-6-22(21)26(23(25)28)20-9-10-24(14-19(20)15-27)13-18-12-16-7-8-17(18)11-16/h3-6,16-20,27H,2,7-15H2,1H3/t16-,17+,18+,19+,20-/m1/s1.
What are the key properties of 1-[(3R,4R)-1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
1-[(3R,4R)-1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one has a molecular weight of 383.54 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one is sourced from PubChem (CID 45273042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).