1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one

C18H24N4O2 — CID 74234254

IUPAC1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one
SMILESO=C(CCn1c(CO)nc2ccccc21)N1[C@H]2CCNC[C@@H]1CC2
InChIInChI=1S/C18H24N4O2/c23-12-17-20-15-3-1-2-4-16(15)21(17)10-8-18(24)22-13-5-6-14(22)11-19-9-7-13/h1-4,13-14,19,23H,5-12H2/t13-,14+/m1/s1
InChIKeyONRYHXGCZPKTGI-KGLIPLIRSA-N
MW328.42 g/mol
LogP1.27
Rot. Bonds4

About 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one

1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one (PubChem CID 74234254) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one
PubChem CID74234254
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one
SMILESO=C(CCn1c(CO)nc2ccccc21)N1[C@H]2CCNC[C@@H]1CC2
InChIInChI=1S/C18H24N4O2/c23-12-17-20-15-3-1-2-4-16(15)21(17)10-8-18(24)22-13-5-6-14(22)11-19-9-7-13/h1-4,13-14,19,23H,5-12H2/t13-,14+/m1/s1
InChIKeyONRYHXGCZPKTGI-KGLIPLIRSA-N
XLogP1.27
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,6R)-N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide;dihydrochloride
CID 154905048
[1-[3-[2-(hydroxymethyl)benzimidazol-1-yl]propanoyl]pyrrolidin-3-yl]methanesulfonamide
CID 118783915
3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-[4-(3-hydroxyphenyl)piperidin-1-yl]propan-1-one
CID 74237269
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one;hydrochloride
CID 154900676
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 74237642
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyridin-4-ylethanone;dihydrochloride
CID 154892081
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-phenylmethoxyethanone
CID 50976391
1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-4-(4-methoxyphenyl)butane-1,4-dione
CID 75595253
3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(2-pyrrolidin-1-ylsulfonylethyl)propanamide
CID 74234579
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 50975143
3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 118779128
3-[2-(hydroxymethyl)benzimidazol-1-yl]-1-spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,3'-piperidine]-1'-ylpropan-1-one
CID 138810476

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one?
The IUPAC name of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one (CID 74234254) is 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one?
The canonical SMILES for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one is O=C(CCn1c(CO)nc2ccccc21)N1[C@H]2CCNC[C@@H]1CC2.
What is the InChIKey of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one?
The InChIKey is ONRYHXGCZPKTGI-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H24N4O2/c23-12-17-20-15-3-1-2-4-16(15)21(17)10-8-18(24)22-13-5-6-14(22)11-19-9-7-13/h1-4,13-14,19,23H,5-12H2/t13-,14+/m1/s1.
What are the key properties of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one?
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one has a molecular weight of 328.42 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propan-1-one is sourced from PubChem (CID 74234254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).