1-[(2R)-2,3-dihydroxypropyl]-3-[1-[[(1S,2S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-yl]benzimidazol-2-one

C25H37N3O3 — CID 69247634

IUPAC1-[(2R)-2,3-dihydroxypropyl]-3-[1-[[(1S,2S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-yl]benzimidazol-2-one
SMILESCC1(C)[C@@H]2CC[C@@H](C2)[C@@H]1CN1CCC(n2c(=O)n(C[C@@H](O)CO)c3ccccc32)CC1
InChIInChI=1S/C25H37N3O3/c1-25(2)18-8-7-17(13-18)21(25)15-26-11-9-19(10-12-26)28-23-6-4-3-5-22(23)27(24(28)31)14-20(30)16-29/h3-6,17-21,29-30H,7-16H2,1-2H3/t17-,18+,20+,21-/m0/s1
InChIKeyGPQATFGMUURKAC-ZSXPUABSSA-N
MW427.59 g/mol
LogP2.87
Rot. Bonds6

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

1-[(2R)-2,3-dihydroxypropyl]-3-[1-[[(1S,2S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-yl]benzimidazol-2-one (PubChem CID 69247634) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is 1-[(2R)-2,3-dihydroxypropyl]-3-[1-[[(1S,2S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-yl]benzimidazol-2-one.

Molecular Properties

Compound Name1-[(2R)-2,3-dihydroxypropyl]-3-[1-[[(1S,2S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-yl]benzimidazol-2-one
PubChem CID69247634
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Name1-[(2R)-2,3-dihydroxypropyl]-3-[1-[[(1S,2S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-yl]benzimidazol-2-one
SMILESCC1(C)[C@@H]2CC[C@@H](C2)[C@@H]1CN1CCC(n2c(=O)n(C[C@@H](O)CO)c3ccccc32)CC1
InChIInChI=1S/C25H37N3O3/c1-25(2)18-8-7-17(13-18)21(25)15-26-11-9-19(10-12-26)28-23-6-4-3-5-22(23)27(24(28)31)14-20(30)16-29/h3-6,17-21,29-30H,7-16H2,1-2H3/t17-,18+,20+,21-/m0/s1
InChIKeyGPQATFGMUURKAC-ZSXPUABSSA-N
XLogP2.87
TPSA70.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2,3-dihydroxypropyl]-3-[1-[[(1S,2S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-yl]benzimidazol-2-one?
The IUPAC name of 1-[(2R)-2,3-dihydroxypropyl]-3-[1-[[(1S,2S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-yl]benzimidazol-2-one (CID 69247634) is 1-[(2R)-2,3-dihydroxypropyl]-3-[1-[[(1S,2S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-yl]benzimidazol-2-one.
What is the SMILES notation for 1-[(2R)-2,3-dihydroxypropyl]-3-[1-[[(1S,2S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-yl]benzimidazol-2-one?
The canonical SMILES for 1-[(2R)-2,3-dihydroxypropyl]-3-[1-[[(1S,2S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-yl]benzimidazol-2-one is CC1(C)[C@@H]2CC[C@@H](C2)[C@@H]1CN1CCC(n2c(=O)n(C[C@@H](O)CO)c3ccccc32)CC1.
What is the InChIKey of 1-[(2R)-2,3-dihydroxypropyl]-3-[1-[[(1S,2S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-yl]benzimidazol-2-one?
The InChIKey is GPQATFGMUURKAC-ZSXPUABSSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-25(2)18-8-7-17(13-18)21(25)15-26-11-9-19(10-12-26)28-23-6-4-3-5-22(23)27(24(28)31)14-20(30)16-29/h3-6,17-21,29-30H,7-16H2,1-2H3/t17-,18+,20+,21-/m0/s1.
What are the key properties of 1-[(2R)-2,3-dihydroxypropyl]-3-[1-[[(1S,2S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-yl]benzimidazol-2-one?
1-[(2R)-2,3-dihydroxypropyl]-3-[1-[[(1S,2S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-yl]benzimidazol-2-one has a molecular weight of 427.59 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2,3-dihydroxypropyl]-3-[1-[[(1S,2S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-yl]benzimidazol-2-one is sourced from PubChem (CID 69247634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).