8-[3-(1H-benzimidazol-2-yl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

C21H28N4O3 — CID 72849590

IUPAC8-[3-(1H-benzimidazol-2-yl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCCN(C(=O)CCc3nc4ccccc4[nH]3)C2)CN1CCO
InChIInChI=1S/C21H28N4O3/c26-13-12-25-15-21(10-8-20(25)28)9-3-11-24(14-21)19(27)7-6-18-22-16-4-1-2-5-17(16)23-18/h1-2,4-5,26H,3,6-15H2,(H,22,23)
InChIKeyBLWIMUVRXVJQML-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.72
Rot. Bonds5

About 8-[3-(1H-benzimidazol-2-yl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

8-[3-(1H-benzimidazol-2-yl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 72849590) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 8-[3-(1H-benzimidazol-2-yl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name8-[3-(1H-benzimidazol-2-yl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID72849590
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name8-[3-(1H-benzimidazol-2-yl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCCN(C(=O)CCc3nc4ccccc4[nH]3)C2)CN1CCO
InChIInChI=1S/C21H28N4O3/c26-13-12-25-15-21(10-8-20(25)28)9-3-11-24(14-21)19(27)7-6-18-22-16-4-1-2-5-17(16)23-18/h1-2,4-5,26H,3,6-15H2,(H,22,23)
InChIKeyBLWIMUVRXVJQML-UHFFFAOYSA-N
XLogP1.72
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-hydroxyethyl)-8-(3-pyridin-4-ylpropanoyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72874354
3-(1H-benzimidazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 18145539
2-(2-hydroxyethyl)-8-[2-[4-(hydroxymethyl)phenyl]acetyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70756626
8-[3-(benzotriazol-1-yl)propanoyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
CID 70744817
3-(1H-benzimidazol-2-yl)-1-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 125008568
8-[2-(benzotriazol-2-yl)acetyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72863454
(5R)-9-[3-(1H-benzimidazol-2-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95720370
(5S)-9-[3-(1H-benzimidazol-2-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95720371
1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-3-(1H-benzimidazol-2-yl)propan-1-one
CID 135108100
(6S)-2-(3-hydroxypropyl)-8-(2-indazol-1-ylacetyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96571224
2-(2-hydroxyethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72895472
2-[2-(dimethylamino)ethyl]-8-[3-(2-fluorophenyl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70724925

Frequently Asked Questions

What is the IUPAC name of 8-[3-(1H-benzimidazol-2-yl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 8-[3-(1H-benzimidazol-2-yl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 72849590) is 8-[3-(1H-benzimidazol-2-yl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 8-[3-(1H-benzimidazol-2-yl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 8-[3-(1H-benzimidazol-2-yl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one is O=C1CCC2(CCCN(C(=O)CCc3nc4ccccc4[nH]3)C2)CN1CCO.
What is the InChIKey of 8-[3-(1H-benzimidazol-2-yl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is BLWIMUVRXVJQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c26-13-12-25-15-21(10-8-20(25)28)9-3-11-24(14-21)19(27)7-6-18-22-16-4-1-2-5-17(16)23-18/h1-2,4-5,26H,3,6-15H2,(H,22,23).
What are the key properties of 8-[3-(1H-benzimidazol-2-yl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one?
8-[3-(1H-benzimidazol-2-yl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 384.48 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(1H-benzimidazol-2-yl)propanoyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72849590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).