1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(spiro[4.4]nonan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one

C25H37N3O2 — CID 45266926

IUPAC1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(spiro[4.4]nonan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one
SMILESCCn1c(=O)n([C@@H]2CCN(CC3CCCC34CCCC4)C[C@H]2CO)c2ccccc21
InChIInChI=1S/C25H37N3O2/c1-2-27-22-9-3-4-10-23(22)28(24(27)30)21-11-15-26(16-19(21)18-29)17-20-8-7-14-25(20)12-5-6-13-25/h3-4,9-10,19-21,29H,2,5-8,11-18H2,1H3/t19-,20?,21+/m0/s1
InChIKeyNINBTGRBXDYDNN-SIGULFFNSA-N
MW411.59 g/mol
LogP4.04
Rot. Bonds5

About 1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(spiro[4.4]nonan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one

1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(spiro[4.4]nonan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one (PubChem CID 45266926) has the molecular formula C25H37N3O2 and a molecular weight of 411.59 g/mol. Its IUPAC name is 1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(spiro[4.4]nonan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one.

Molecular Properties

Compound Name1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(spiro[4.4]nonan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one
PubChem CID45266926
Molecular FormulaC25H37N3O2
Molecular Weight411.59 g/mol
Exact Mass411.29
IUPAC Name1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(spiro[4.4]nonan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one
SMILESCCn1c(=O)n([C@@H]2CCN(CC3CCCC34CCCC4)C[C@H]2CO)c2ccccc21
InChIInChI=1S/C25H37N3O2/c1-2-27-22-9-3-4-10-23(22)28(24(27)30)21-11-15-26(16-19(21)18-29)17-20-8-7-14-25(20)12-5-6-13-25/h3-4,9-10,19-21,29H,2,5-8,11-18H2,1H3/t19-,20?,21+/m0/s1
InChIKeyNINBTGRBXDYDNN-SIGULFFNSA-N
XLogP4.04
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 ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(spiro[4.4]nonan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one 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 1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(spiro[4.4]nonan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one?
The IUPAC name of 1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(spiro[4.4]nonan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one (CID 45266926) is 1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(spiro[4.4]nonan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one.
What is the SMILES notation for 1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(spiro[4.4]nonan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one?
The canonical SMILES for 1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(spiro[4.4]nonan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one is CCn1c(=O)n([C@@H]2CCN(CC3CCCC34CCCC4)C[C@H]2CO)c2ccccc21.
What is the InChIKey of 1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(spiro[4.4]nonan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one?
The InChIKey is NINBTGRBXDYDNN-SIGULFFNSA-N. The full InChI is InChI=1S/C25H37N3O2/c1-2-27-22-9-3-4-10-23(22)28(24(27)30)21-11-15-26(16-19(21)18-29)17-20-8-7-14-25(20)12-5-6-13-25/h3-4,9-10,19-21,29H,2,5-8,11-18H2,1H3/t19-,20?,21+/m0/s1.
What are the key properties of 1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(spiro[4.4]nonan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one?
1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(spiro[4.4]nonan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one has a molecular weight of 411.59 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(spiro[4.4]nonan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one is sourced from PubChem (CID 45266926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).