(1S,5R)-6-(cyclobutylmethyl)-3-[(1-ethylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C18H28N4O — CID 72852081

IUPAC(1S,5R)-6-(cyclobutylmethyl)-3-[(1-ethylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCn1ccnc1CN1C[C@@H]2CC[C@H](C1)N(CC1CCC1)C2=O
InChIInChI=1S/C18H28N4O/c1-2-21-9-8-19-17(21)13-20-11-15-6-7-16(12-20)22(18(15)23)10-14-4-3-5-14/h8-9,14-16H,2-7,10-13H2,1H3/t15-,16+/m0/s1
InChIKeyWDSIFHAWDQBJHG-JKSUJKDBSA-N
MW316.45 g/mol
LogP2.13
Rot. Bonds5

About (1S,5R)-6-(cyclobutylmethyl)-3-[(1-ethylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-6-(cyclobutylmethyl)-3-[(1-ethylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 72852081) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is (1S,5R)-6-(cyclobutylmethyl)-3-[(1-ethylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-(cyclobutylmethyl)-3-[(1-ethylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID72852081
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name(1S,5R)-6-(cyclobutylmethyl)-3-[(1-ethylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCCn1ccnc1CN1C[C@@H]2CC[C@H](C1)N(CC1CCC1)C2=O
InChIInChI=1S/C18H28N4O/c1-2-21-9-8-19-17(21)13-20-11-15-6-7-16(12-20)22(18(15)23)10-14-4-3-5-14/h8-9,14-16H,2-7,10-13H2,1H3/t15-,16+/m0/s1
InChIKeyWDSIFHAWDQBJHG-JKSUJKDBSA-N
XLogP2.13
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,5R)-6-(cyclobutylmethyl)-3-[(1-ethylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,5S)-6-(cyclobutylmethyl)-3-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133115533
(1S,5R)-6-(cyclobutylmethyl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72941283
(1S,5R)-6-(cyclopropylmethyl)-3-[(3,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70728103
(3R)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-amine
CID 94576709
1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-3-amine
CID 62736236
[1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]methanol
CID 62735695
1-[(1-ethylimidazol-2-yl)methyl]-N-methylpiperidin-3-amine
CID 62736422
(3S)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-ol
CID 107226188
(1S,5R)-6-(cyclopropylmethyl)-3-[2-(4-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70747346
(1R,5S)-6-(cyclopropylmethyl)-3-(2-phenoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133138250
(1S,5R)-6-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70726684
1-[4-[[4-[(1-ethylimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]ethanone
CID 154798166

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(cyclobutylmethyl)-3-[(1-ethylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-(cyclobutylmethyl)-3-[(1-ethylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 72852081) is (1S,5R)-6-(cyclobutylmethyl)-3-[(1-ethylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-(cyclobutylmethyl)-3-[(1-ethylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-(cyclobutylmethyl)-3-[(1-ethylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is CCn1ccnc1CN1C[C@@H]2CC[C@H](C1)N(CC1CCC1)C2=O.
What is the InChIKey of (1S,5R)-6-(cyclobutylmethyl)-3-[(1-ethylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is WDSIFHAWDQBJHG-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H28N4O/c1-2-21-9-8-19-17(21)13-20-11-15-6-7-16(12-20)22(18(15)23)10-14-4-3-5-14/h8-9,14-16H,2-7,10-13H2,1H3/t15-,16+/m0/s1.
What are the key properties of (1S,5R)-6-(cyclobutylmethyl)-3-[(1-ethylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-(cyclobutylmethyl)-3-[(1-ethylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 316.45 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(cyclobutylmethyl)-3-[(1-ethylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 72852081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).