3-(3-chloro-4-methoxyphenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-yn-1-one

C17H19ClN2O2 — CID 72696770

IUPAC3-(3-chloro-4-methoxyphenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-yn-1-one
SMILESCOc1ccc(C#CC(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1Cl
InChIInChI=1S/C17H19ClN2O2/c1-22-16-4-2-12(7-15(16)18)3-5-17(21)20-10-13-6-14(11-20)9-19-8-13/h2,4,7,13-14,19H,6,8-11H2,1H3/t13-,14+
InChIKeyDWQVDRGCRRSNQS-OKILXGFUSA-N
MW318.80 g/mol
LogP1.77
Rot. Bonds1

About 3-(3-chloro-4-methoxyphenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-yn-1-one

3-(3-chloro-4-methoxyphenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-yn-1-one (PubChem CID 72696770) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-yn-1-one
PubChem CID72696770
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Name3-(3-chloro-4-methoxyphenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-yn-1-one
SMILESCOc1ccc(C#CC(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1Cl
InChIInChI=1S/C17H19ClN2O2/c1-22-16-4-2-12(7-15(16)18)3-5-17(21)20-10-13-6-14(11-20)9-19-8-13/h2,4,7,13-14,19H,6,8-11H2,1H3/t13-,14+
InChIKeyDWQVDRGCRRSNQS-OKILXGFUSA-N
XLogP1.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloro-4-methoxyphenyl)prop-2-ynoic acid
CID 82077988
1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 72696254
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 66212567
2-chloro-4-(3-chloroprop-1-ynyl)-1-methoxybenzene
CID 60801453
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-2-methoxyphenyl)methanone;hydrochloride
CID 120658746
(3-chloro-4-methoxyphenyl)-[(1R,5S)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133120771
N-(3-chloro-4-methoxyphenyl)-2-(3,5-dimethylpiperidin-1-yl)-2-oxoacetamide
CID 108501193
3-(3-chloro-4-methoxyphenyl)prop-2-yn-1-amine
CID 60802193
(3-chloro-4-methoxyphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 95970558
1-(3-chloro-4-methoxyphenyl)-2-oxoazetidine-3-carboxylic acid
CID 82482397
1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 43227598
(1R,9S)-5-methoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 101094755

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-yn-1-one?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-yn-1-one (CID 72696770) is 3-(3-chloro-4-methoxyphenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-yn-1-one.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-yn-1-one?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-yn-1-one is COc1ccc(C#CC(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-yn-1-one?
The InChIKey is DWQVDRGCRRSNQS-OKILXGFUSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c1-22-16-4-2-12(7-15(16)18)3-5-17(21)20-10-13-6-14(11-20)9-19-8-13/h2,4,7,13-14,19H,6,8-11H2,1H3/t13-,14+.
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-yn-1-one?
3-(3-chloro-4-methoxyphenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-yn-1-one has a molecular weight of 318.80 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-yn-1-one is sourced from PubChem (CID 72696770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).