(4S)-8-(1H-benzimidazol-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

C17H20N4O3 — CID 124846890

IUPAC(4S)-8-(1H-benzimidazol-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESO=C1C[C@H](C(=O)O)C2(CCN(Cc3nc4ccccc4[nH]3)CC2)N1
InChIInChI=1S/C17H20N4O3/c22-15-9-11(16(23)24)17(20-15)5-7-21(8-6-17)10-14-18-12-3-1-2-4-13(12)19-14/h1-4,11H,5-10H2,(H,18,19)(H,20,22)(H,23,24)/t11-/m1/s1
InChIKeyJQHIITWLZGCPKD-LLVKDONJSA-N
MW328.37 g/mol
LogP1.12
Rot. Bonds3

About (4S)-8-(1H-benzimidazol-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

(4S)-8-(1H-benzimidazol-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (PubChem CID 124846890) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is (4S)-8-(1H-benzimidazol-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-8-(1H-benzimidazol-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
PubChem CID124846890
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name(4S)-8-(1H-benzimidazol-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESO=C1C[C@H](C(=O)O)C2(CCN(Cc3nc4ccccc4[nH]3)CC2)N1
InChIInChI=1S/C17H20N4O3/c22-15-9-11(16(23)24)17(20-15)5-7-21(8-6-17)10-14-18-12-3-1-2-4-13(12)19-14/h1-4,11H,5-10H2,(H,18,19)(H,20,22)(H,23,24)/t11-/m1/s1
InChIKeyJQHIITWLZGCPKD-LLVKDONJSA-N
XLogP1.12
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4S)-8-(1H-benzimidazol-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid with MolForge

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Related Compounds

1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
CID 121074357
2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-phenylethanone;oxalic acid
CID 71780693
2-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
CID 3063303
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid
CID 71780606
(Z)-but-2-enedioic acid;2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-benzimidazole
CID 69199029
2-(benzimidazol-1-yl)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
CID 71780611
4-[(3S)-1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid
CID 95729737
(3aS,6aR)-5-(1H-benzimidazol-2-ylmethyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
CID 56897750
2-[(4-benzylpiperidin-1-yl)methyl]-1H-benzimidazole;methane
CID 142062604
1-(1H-benzimidazol-2-ylmethyl)-4-methylpiperidin-3-ol
CID 104926835
(4S)-8-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97210863
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-(2-hydroxycyclopentyl)methanone
CID 110015039

Frequently Asked Questions

What is the IUPAC name of (4S)-8-(1H-benzimidazol-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of (4S)-8-(1H-benzimidazol-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (CID 124846890) is (4S)-8-(1H-benzimidazol-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for (4S)-8-(1H-benzimidazol-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for (4S)-8-(1H-benzimidazol-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is O=C1C[C@H](C(=O)O)C2(CCN(Cc3nc4ccccc4[nH]3)CC2)N1.
What is the InChIKey of (4S)-8-(1H-benzimidazol-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is JQHIITWLZGCPKD-LLVKDONJSA-N. The full InChI is InChI=1S/C17H20N4O3/c22-15-9-11(16(23)24)17(20-15)5-7-21(8-6-17)10-14-18-12-3-1-2-4-13(12)19-14/h1-4,11H,5-10H2,(H,18,19)(H,20,22)(H,23,24)/t11-/m1/s1.
What are the key properties of (4S)-8-(1H-benzimidazol-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
(4S)-8-(1H-benzimidazol-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-(1H-benzimidazol-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 124846890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).