1-azabicyclo[3.3.1]nonan-5-yl-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone

C20H28N2O — CID 138030571

IUPAC1-azabicyclo[3.3.1]nonan-5-yl-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone
SMILESCc1ccccc1C1CCN(C(=O)C23CCCN(CCC2)C3)C1
InChIInChI=1S/C20H28N2O/c1-16-6-2-3-7-18(16)17-8-13-22(14-17)19(23)20-9-4-11-21(15-20)12-5-10-20/h2-3,6-7,17H,4-5,8-15H2,1H3
InChIKeyZFIDNVJHMMKOLW-UHFFFAOYSA-N
MW312.46 g/mol
LogP3.19
Rot. Bonds2

About 1-azabicyclo[3.3.1]nonan-5-yl-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone

1-azabicyclo[3.3.1]nonan-5-yl-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone (PubChem CID 138030571) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is 1-azabicyclo[3.3.1]nonan-5-yl-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1-azabicyclo[3.3.1]nonan-5-yl-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone
PubChem CID138030571
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name1-azabicyclo[3.3.1]nonan-5-yl-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone
SMILESCc1ccccc1C1CCN(C(=O)C23CCCN(CCC2)C3)C1
InChIInChI=1S/C20H28N2O/c1-16-6-2-3-7-18(16)17-8-13-22(14-17)19(23)20-9-4-11-21(15-20)12-5-10-20/h2-3,6-7,17H,4-5,8-15H2,1H3
InChIKeyZFIDNVJHMMKOLW-UHFFFAOYSA-N
XLogP3.19
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(aminomethyl)oxan-4-yl]-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 120930200
(2R)-2-amino-1-[3-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119314086
2-[3-(2-methylphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975828
3-methyl-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one
CID 95296201
trans-(1R,2R)-2-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 129467421
(4-amino-1-bicyclo[2.2.2]octanyl)-(3-naphthalen-1-ylpyrrolidin-1-yl)methanone
CID 166303264
N,N-dimethyl-4-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]piperidine-1-carboxamide
CID 95293027
(4S)-1-methyl-4-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 95278838
[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 95292486
1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-3-propan-2-yloxypropan-1-one
CID 95295911
4-ethoxy-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one
CID 94821461
1-[(3S)-3-(2-methylphenyl)pyrrolidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 95295631

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[3.3.1]nonan-5-yl-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of 1-azabicyclo[3.3.1]nonan-5-yl-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone (CID 138030571) is 1-azabicyclo[3.3.1]nonan-5-yl-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1-azabicyclo[3.3.1]nonan-5-yl-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 1-azabicyclo[3.3.1]nonan-5-yl-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone is Cc1ccccc1C1CCN(C(=O)C23CCCN(CCC2)C3)C1.
What is the InChIKey of 1-azabicyclo[3.3.1]nonan-5-yl-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is ZFIDNVJHMMKOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O/c1-16-6-2-3-7-18(16)17-8-13-22(14-17)19(23)20-9-4-11-21(15-20)12-5-10-20/h2-3,6-7,17H,4-5,8-15H2,1H3.
What are the key properties of 1-azabicyclo[3.3.1]nonan-5-yl-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone?
1-azabicyclo[3.3.1]nonan-5-yl-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 312.46 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[3.3.1]nonan-5-yl-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 138030571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).