(1S,5R)-3-(1H-benzimidazol-2-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

C18H24N4O — CID 135092248

IUPAC(1S,5R)-3-(1H-benzimidazol-2-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1nc3ccccc3[nH]1)C2
InChIInChI=1S/C18H24N4O/c1-2-9-22-14-8-7-13(18(22)23)10-21(11-14)12-17-19-15-5-3-4-6-16(15)20-17/h3-6,13-14H,2,7-12H2,1H3,(H,19,20)/t13-,14+/m0/s1
InChIKeyNWNNPHGXHLILDR-UONOGXRCSA-N
MW312.42 g/mol
LogP2.40
Rot. Bonds4

About (1S,5R)-3-(1H-benzimidazol-2-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-3-(1H-benzimidazol-2-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 135092248) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is (1S,5R)-3-(1H-benzimidazol-2-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-(1H-benzimidazol-2-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID135092248
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name(1S,5R)-3-(1H-benzimidazol-2-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1nc3ccccc3[nH]1)C2
InChIInChI=1S/C18H24N4O/c1-2-9-22-14-8-7-13(18(22)23)10-21(11-14)12-17-19-15-5-3-4-6-16(15)20-17/h3-6,13-14H,2,7-12H2,1H3,(H,19,20)/t13-,14+/m0/s1
InChIKeyNWNNPHGXHLILDR-UONOGXRCSA-N
XLogP2.40
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]methyl]-1H-benzimidazole
CID 126891986
(1S,5R)-3-(1H-indol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70729444
5-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one
CID 90542901
(1S,5R)-3-[2-(1H-benzimidazol-2-yl)acetyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70730780
2-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1H-benzimidazole
CID 126892606
(4aS,8aR)-6-(1H-benzimidazol-2-ylmethyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56900906
2-(1-propylazetidin-3-yl)-1H-benzimidazole
CID 141153066
2-[(1S,5R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 72868046
(1R,5S)-3-[(2,3-dichloro-6-fluorophenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133121677
1-(1H-benzimidazol-2-ylmethyl)-4-methylpiperidin-3-ol
CID 104926835
(3R)-1-(1H-benzimidazol-2-ylmethyl)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95553813
(1R,5S)-3-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133118072

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(1H-benzimidazol-2-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-(1H-benzimidazol-2-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 135092248) is (1S,5R)-3-(1H-benzimidazol-2-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-(1H-benzimidazol-2-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-(1H-benzimidazol-2-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one is CCCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1nc3ccccc3[nH]1)C2.
What is the InChIKey of (1S,5R)-3-(1H-benzimidazol-2-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is NWNNPHGXHLILDR-UONOGXRCSA-N. The full InChI is InChI=1S/C18H24N4O/c1-2-9-22-14-8-7-13(18(22)23)10-21(11-14)12-17-19-15-5-3-4-6-16(15)20-17/h3-6,13-14H,2,7-12H2,1H3,(H,19,20)/t13-,14+/m0/s1.
What are the key properties of (1S,5R)-3-(1H-benzimidazol-2-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-(1H-benzimidazol-2-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 312.42 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(1H-benzimidazol-2-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 135092248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).