(3-chloro-2-methylphenyl)-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

C18H25ClN2O — CID 133124675

IUPAC(3-chloro-2-methylphenyl)-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESCCCN1C[C@@H]2CC[C@H]1CN(C(=O)c1cccc(Cl)c1C)C2
InChIInChI=1S/C18H25ClN2O/c1-3-9-20-10-14-7-8-15(20)12-21(11-14)18(22)16-5-4-6-17(19)13(16)2/h4-6,14-15H,3,7-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyXFHWLSQLIBBINR-GJZGRUSLSA-N
MW320.86 g/mol
LogP3.59
Rot. Bonds3

About (3-chloro-2-methylphenyl)-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

(3-chloro-2-methylphenyl)-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (PubChem CID 133124675) has the molecular formula C18H25ClN2O and a molecular weight of 320.86 g/mol. Its IUPAC name is (3-chloro-2-methylphenyl)-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2-methylphenyl)-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
PubChem CID133124675
Molecular FormulaC18H25ClN2O
Molecular Weight320.86 g/mol
Exact Mass320.17
IUPAC Name(3-chloro-2-methylphenyl)-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESCCCN1C[C@@H]2CC[C@H]1CN(C(=O)c1cccc(Cl)c1C)C2
InChIInChI=1S/C18H25ClN2O/c1-3-9-20-10-14-7-8-15(20)12-21(11-14)18(22)16-5-4-6-17(19)13(16)2/h4-6,14-15H,3,7-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyXFHWLSQLIBBINR-GJZGRUSLSA-N
XLogP3.59
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.86
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-chlorophenyl)-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 133114270
[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone
CID 133122822
6-fluoro-4-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-quinolin-2-one
CID 70705153
phenyl-[(1R,5R)-6-(2-propoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72925888
2-(4-methylsulfonylphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 70774655
[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-naphthalen-1-ylmethanone
CID 133109725
(3-chloro-2-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 107100020
(3-chloro-2-methylphenyl)-pyrrolidin-1-ylmethanone;ethane
CID 170773608
(3-chloro-2-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224950
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone
CID 72860786
[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 72849964

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-methylphenyl)-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The IUPAC name of (3-chloro-2-methylphenyl)-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (CID 133124675) is (3-chloro-2-methylphenyl)-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.
What is the SMILES notation for (3-chloro-2-methylphenyl)-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The canonical SMILES for (3-chloro-2-methylphenyl)-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is CCCN1C[C@@H]2CC[C@H]1CN(C(=O)c1cccc(Cl)c1C)C2.
What is the InChIKey of (3-chloro-2-methylphenyl)-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The InChIKey is XFHWLSQLIBBINR-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H25ClN2O/c1-3-9-20-10-14-7-8-15(20)12-21(11-14)18(22)16-5-4-6-17(19)13(16)2/h4-6,14-15H,3,7-12H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (3-chloro-2-methylphenyl)-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
(3-chloro-2-methylphenyl)-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone has a molecular weight of 320.86 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-methylphenyl)-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is sourced from PubChem (CID 133124675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).