1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(spiro[4.5]decan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one

C26H39N3O2 — CID 45267037

IUPAC1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(spiro[4.5]decan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one
SMILESCCn1c(=O)n([C@@H]2CCN(CC3CCCC34CCCCC4)C[C@H]2CO)c2ccccc21
InChIInChI=1S/C26H39N3O2/c1-2-28-23-10-4-5-11-24(23)29(25(28)31)22-12-16-27(17-20(22)19-30)18-21-9-8-15-26(21)13-6-3-7-14-26/h4-5,10-11,20-22,30H,2-3,6-9,12-19H2,1H3/t20-,21?,22+/m0/s1
InChIKeyRJHDAFYVOXAVBR-JAFNVKOHSA-N
MW425.62 g/mol
LogP4.43
Rot. Bonds5

About 1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(spiro[4.5]decan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one

1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(spiro[4.5]decan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one (PubChem CID 45267037) has the molecular formula C26H39N3O2 and a molecular weight of 425.62 g/mol. Its IUPAC name is 1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(spiro[4.5]decan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one.

Molecular Properties

Compound Name1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(spiro[4.5]decan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one
PubChem CID45267037
Molecular FormulaC26H39N3O2
Molecular Weight425.62 g/mol
Exact Mass425.30
IUPAC Name1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(spiro[4.5]decan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one
SMILESCCn1c(=O)n([C@@H]2CCN(CC3CCCC34CCCCC4)C[C@H]2CO)c2ccccc21
InChIInChI=1S/C26H39N3O2/c1-2-28-23-10-4-5-11-24(23)29(25(28)31)22-12-16-27(17-20(22)19-30)18-21-9-8-15-26(21)13-6-3-7-14-26/h4-5,10-11,20-22,30H,2-3,6-9,12-19H2,1H3/t20-,21?,22+/m0/s1
InChIKeyRJHDAFYVOXAVBR-JAFNVKOHSA-N
XLogP4.43
TPSA50.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(spiro[4.5]decan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one?
The IUPAC name of 1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(spiro[4.5]decan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one (CID 45267037) is 1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(spiro[4.5]decan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one.
What is the SMILES notation for 1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(spiro[4.5]decan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one?
The canonical SMILES for 1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(spiro[4.5]decan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one is CCn1c(=O)n([C@@H]2CCN(CC3CCCC34CCCCC4)C[C@H]2CO)c2ccccc21.
What is the InChIKey of 1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(spiro[4.5]decan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one?
The InChIKey is RJHDAFYVOXAVBR-JAFNVKOHSA-N. The full InChI is InChI=1S/C26H39N3O2/c1-2-28-23-10-4-5-11-24(23)29(25(28)31)22-12-16-27(17-20(22)19-30)18-21-9-8-15-26(21)13-6-3-7-14-26/h4-5,10-11,20-22,30H,2-3,6-9,12-19H2,1H3/t20-,21?,22+/m0/s1.
What are the key properties of 1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(spiro[4.5]decan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one?
1-ethyl-3-[(3R,4R)-3-(hydroxymethyl)-1-(spiro[4.5]decan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one has a molecular weight of 425.62 g/mol, XLogP of 4.43, 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[4.5]decan-4-ylmethyl)piperidin-4-yl]benzimidazol-2-one is sourced from PubChem (CID 45267037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).