(4-chloro-3-methylphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

C16H21ClN2O — CID 70786453

IUPAC(4-chloro-3-methylphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCc1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(C)C3)ccc1Cl
InChIInChI=1S/C16H21ClN2O/c1-11-7-13(4-6-15(11)17)16(20)19-9-12-3-5-14(19)10-18(2)8-12/h4,6-7,12,14H,3,5,8-10H2,1-2H3/t12-,14+/m0/s1
InChIKeyGDBAYCLVLWMUII-GXTWGEPZSA-N
MW292.81 g/mol
LogP2.81
Rot. Bonds1

About (4-chloro-3-methylphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

(4-chloro-3-methylphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 70786453) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID70786453
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name(4-chloro-3-methylphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCc1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(C)C3)ccc1Cl
InChIInChI=1S/C16H21ClN2O/c1-11-7-13(4-6-15(11)17)16(20)19-9-12-3-5-14(19)10-18(2)8-12/h4,6-7,12,14H,3,5,8-10H2,1-2H3/t12-,14+/m0/s1
InChIKeyGDBAYCLVLWMUII-GXTWGEPZSA-N
XLogP2.81
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-chloro-4-methoxyphenyl)-[(1R,5S)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133120771
(3,4-diethoxyphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70705542
4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzenesulfonamide
CID 70722110
[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 77093531
(3-methyl-4-pyrrol-1-ylphenyl)-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70769975
(3-methyl-3,6-diazabicyclo[3.2.1]octan-6-yl)-(4-methylphenyl)methanone
CID 121451720
(3-methyl-3,6-diazabicyclo[3.2.1]octan-6-yl)-(4-propan-2-ylphenyl)methanone
CID 139362783
(4-chloro-3-methylphenyl)-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 136514621
[(3R)-3-aminopyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone;hydrochloride
CID 119413588
(4-chloro-3-methylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 112701154
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4-methoxy-3-methylphenyl)methanone
CID 70780531
(2S,4S)-1-(4-chloro-3-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 113397107

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of (4-chloro-3-methylphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 70786453) is (4-chloro-3-methylphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for (4-chloro-3-methylphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for (4-chloro-3-methylphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is Cc1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(C)C3)ccc1Cl.
What is the InChIKey of (4-chloro-3-methylphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is GDBAYCLVLWMUII-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H21ClN2O/c1-11-7-13(4-6-15(11)17)16(20)19-9-12-3-5-14(19)10-18(2)8-12/h4,6-7,12,14H,3,5,8-10H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of (4-chloro-3-methylphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
(4-chloro-3-methylphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 292.81 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 70786453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).