3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2-methylphenyl)cyclohexyl]methanone;hydrochloride

C21H31ClN2O — CID 119635994

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2-methylphenyl)cyclohexyl]methanone;hydrochloride
SMILESCc1ccccc1C1(C(=O)N2CCC3CCC(C2)N3)CCCCC1.Cl
InChIInChI=1S/C21H30N2O.ClH/c1-16-7-3-4-8-19(16)21(12-5-2-6-13-21)20(24)23-14-11-17-9-10-18(15-23)22-17;/h3-4,7-8,17-18,22H,2,5-6,9-15H2,1H3;1H
InChIKeyHYSAPHRWDSORBO-UHFFFAOYSA-N
MW362.95 g/mol
LogP3.97
Rot. Bonds2

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2-methylphenyl)cyclohexyl]methanone;hydrochloride

3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2-methylphenyl)cyclohexyl]methanone;hydrochloride (PubChem CID 119635994) has the molecular formula C21H31ClN2O and a molecular weight of 362.95 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2-methylphenyl)cyclohexyl]methanone;hydrochloride.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2-methylphenyl)cyclohexyl]methanone;hydrochloride
PubChem CID119635994
Molecular FormulaC21H31ClN2O
Molecular Weight362.95 g/mol
Exact Mass362.21
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2-methylphenyl)cyclohexyl]methanone;hydrochloride
SMILESCc1ccccc1C1(C(=O)N2CCC3CCC(C2)N3)CCCCC1.Cl
InChIInChI=1S/C21H30N2O.ClH/c1-16-7-3-4-8-19(16)21(12-5-2-6-13-21)20(24)23-14-11-17-9-10-18(15-23)22-17;/h3-4,7-8,17-18,22H,2,5-6,9-15H2,1H3;1H
InChIKeyHYSAPHRWDSORBO-UHFFFAOYSA-N
XLogP3.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.95
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2-methylphenyl)cyclohexyl]methanone;hydrochloride?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2-methylphenyl)cyclohexyl]methanone;hydrochloride (CID 119635994) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2-methylphenyl)cyclohexyl]methanone;hydrochloride.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2-methylphenyl)cyclohexyl]methanone;hydrochloride?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2-methylphenyl)cyclohexyl]methanone;hydrochloride is Cc1ccccc1C1(C(=O)N2CCC3CCC(C2)N3)CCCCC1.Cl.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2-methylphenyl)cyclohexyl]methanone;hydrochloride?
The InChIKey is HYSAPHRWDSORBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O.ClH/c1-16-7-3-4-8-19(16)21(12-5-2-6-13-21)20(24)23-14-11-17-9-10-18(15-23)22-17;/h3-4,7-8,17-18,22H,2,5-6,9-15H2,1H3;1H.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2-methylphenyl)cyclohexyl]methanone;hydrochloride?
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2-methylphenyl)cyclohexyl]methanone;hydrochloride has a molecular weight of 362.95 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(2-methylphenyl)cyclohexyl]methanone;hydrochloride is sourced from PubChem (CID 119635994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).