9-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one

C16H18N4O4 — CID 56908215

IUPAC9-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
SMILESO=C1NCC2(CCCN(C(=O)c3ccc4nc(CO)[nH]c4c3)C2)O1
InChIInChI=1S/C16H18N4O4/c21-7-13-18-11-3-2-10(6-12(11)19-13)14(22)20-5-1-4-16(9-20)8-17-15(23)24-16/h2-3,6,21H,1,4-5,7-9H2,(H,17,23)(H,18,19)
InChIKeyHKQQRNNDVRILEI-UHFFFAOYSA-N
MW330.34 g/mol
LogP0.77
Rot. Bonds2

About 9-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one

9-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one (PubChem CID 56908215) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 9-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name9-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
PubChem CID56908215
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name9-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
SMILESO=C1NCC2(CCCN(C(=O)c3ccc4nc(CO)[nH]c4c3)C2)O1
InChIInChI=1S/C16H18N4O4/c21-7-13-18-11-3-2-10(6-12(11)19-13)14(22)20-5-1-4-16(9-20)8-17-15(23)24-16/h2-3,6,21H,1,4-5,7-9H2,(H,17,23)(H,18,19)
InChIKeyHKQQRNNDVRILEI-UHFFFAOYSA-N
XLogP0.77
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

7-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 56892927
9-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 77095524
(5R)-9-(2,3-dihydro-1-benzofuran-5-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95714799
(5R)-9-[3-(5-methyltetrazol-1-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95719140
(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
9-[3-(2,3-dihydro-1-benzofuran-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 170511647
9-(4-ethyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 155508952
(5R)-9-(2-amino-6-methylpyrimidine-4-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 99928590
9-(2-amino-6-methylpyrimidine-4-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 77080948
[4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]methanone
CID 74236011
(5R)-9-(3-methyl-2-oxo-1,3-benzoxazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95716081

Frequently Asked Questions

What is the IUPAC name of 9-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The IUPAC name of 9-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one (CID 56908215) is 9-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 9-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 9-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one is O=C1NCC2(CCCN(C(=O)c3ccc4nc(CO)[nH]c4c3)C2)O1.
What is the InChIKey of 9-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The InChIKey is HKQQRNNDVRILEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c21-7-13-18-11-3-2-10(6-12(11)19-13)14(22)20-5-1-4-16(9-20)8-17-15(23)24-16/h2-3,6,21H,1,4-5,7-9H2,(H,17,23)(H,18,19).
What are the key properties of 9-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
9-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one has a molecular weight of 330.34 g/mol, XLogP of 0.77, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 56908215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).