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

C25H37N3O2 — CID 45270424

IUPAC1-[(3R,4R)-1-[[(1S,2S,4R)-3,3-dimethyl-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]3[C@H]4CC[C@H](C4)C3(C)C)C[C@H]2CO)c2ccccc21
InChIInChI=1S/C25H37N3O2/c1-4-27-22-7-5-6-8-23(22)28(24(27)30)21-11-12-26(14-18(21)16-29)15-20-17-9-10-19(13-17)25(20,2)3/h5-8,17-21,29H,4,9-16H2,1-3H3/t17-,18-,19+,20-,21+/m0/s1
InChIKeyVMSFDCIOGZRGRZ-JRSUCEMESA-N
MW411.59 g/mol
LogP3.75
Rot. Bonds5

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

1-[(3R,4R)-1-[[(1S,2S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one (PubChem CID 45270424) has the molecular formula C25H37N3O2 and a molecular weight of 411.59 g/mol. Its IUPAC name is 1-[(3R,4R)-1-[[(1S,2S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[(3R,4R)-1-[[(1S,2S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
PubChem CID45270424
Molecular FormulaC25H37N3O2
Molecular Weight411.59 g/mol
Exact Mass411.29
IUPAC Name1-[(3R,4R)-1-[[(1S,2S,4R)-3,3-dimethyl-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]3[C@H]4CC[C@H](C4)C3(C)C)C[C@H]2CO)c2ccccc21
InChIInChI=1S/C25H37N3O2/c1-4-27-22-7-5-6-8-23(22)28(24(27)30)21-11-12-26(14-18(21)16-29)15-20-17-9-10-19(13-17)25(20,2)3/h5-8,17-21,29H,4,9-16H2,1-3H3/t17-,18-,19+,20-,21+/m0/s1
InChIKeyVMSFDCIOGZRGRZ-JRSUCEMESA-N
XLogP3.75
TPSA50.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3R,4R)-1-[[(1S,2S,4R)-3,3-dimethyl-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,2S,4R)-3,3-dimethyl-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,2S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one (CID 45270424) is 1-[(3R,4R)-1-[[(1S,2S,4R)-3,3-dimethyl-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,2S,4R)-3,3-dimethyl-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,2S,4R)-3,3-dimethyl-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]3[C@H]4CC[C@H](C4)C3(C)C)C[C@H]2CO)c2ccccc21.
What is the InChIKey of 1-[(3R,4R)-1-[[(1S,2S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
The InChIKey is VMSFDCIOGZRGRZ-JRSUCEMESA-N. The full InChI is InChI=1S/C25H37N3O2/c1-4-27-22-7-5-6-8-23(22)28(24(27)30)21-11-12-26(14-18(21)16-29)15-20-17-9-10-19(13-17)25(20,2)3/h5-8,17-21,29H,4,9-16H2,1-3H3/t17-,18-,19+,20-,21+/m0/s1.
What are the key properties of 1-[(3R,4R)-1-[[(1S,2S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one?
1-[(3R,4R)-1-[[(1S,2S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one has a molecular weight of 411.59 g/mol, XLogP of 3.75, 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,2S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one is sourced from PubChem (CID 45270424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).