3,4-dihydro-2H-quinolin-1-yl-[(1R,5S)-3-(1H-pyrazol-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C20H24N4O — CID 54582370

IUPAC3,4-dihydro-2H-quinolin-1-yl-[(1R,5S)-3-(1H-pyrazol-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(N1CCCc2ccccc21)N1[C@@H]2CC[C@H]1CC(c1ccn[nH]1)C2
InChIInChI=1S/C20H24N4O/c25-20(23-11-3-5-14-4-1-2-6-19(14)23)24-16-7-8-17(24)13-15(12-16)18-9-10-21-22-18/h1-2,4,6,9-10,15-17H,3,5,7-8,11-13H2,(H,21,22)/t15?,16-,17+
InChIKeyXBWSJCDFRIBITA-ALOPSCKCSA-N
MW336.44 g/mol
LogP3.69
Rot. Bonds1

About 3,4-dihydro-2H-quinolin-1-yl-[(1R,5S)-3-(1H-pyrazol-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

3,4-dihydro-2H-quinolin-1-yl-[(1R,5S)-3-(1H-pyrazol-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 54582370) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 3,4-dihydro-2H-quinolin-1-yl-[(1R,5S)-3-(1H-pyrazol-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-quinolin-1-yl-[(1R,5S)-3-(1H-pyrazol-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID54582370
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name3,4-dihydro-2H-quinolin-1-yl-[(1R,5S)-3-(1H-pyrazol-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(N1CCCc2ccccc21)N1[C@@H]2CC[C@H]1CC(c1ccn[nH]1)C2
InChIInChI=1S/C20H24N4O/c25-20(23-11-3-5-14-4-1-2-6-19(14)23)24-16-7-8-17(24)13-15(12-16)18-9-10-21-22-18/h1-2,4,6,9-10,15-17H,3,5,7-8,11-13H2,(H,21,22)/t15?,16-,17+
InChIKeyXBWSJCDFRIBITA-ALOPSCKCSA-N
XLogP3.69
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[(1R,5S)-3-(1H-pyrazol-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[(1R,5S)-3-(1H-pyrazol-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 54582370) is 3,4-dihydro-2H-quinolin-1-yl-[(1R,5S)-3-(1H-pyrazol-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-quinolin-1-yl-[(1R,5S)-3-(1H-pyrazol-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for 3,4-dihydro-2H-quinolin-1-yl-[(1R,5S)-3-(1H-pyrazol-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is O=C(N1CCCc2ccccc21)N1[C@@H]2CC[C@H]1CC(c1ccn[nH]1)C2.
What is the InChIKey of 3,4-dihydro-2H-quinolin-1-yl-[(1R,5S)-3-(1H-pyrazol-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is XBWSJCDFRIBITA-ALOPSCKCSA-N. The full InChI is InChI=1S/C20H24N4O/c25-20(23-11-3-5-14-4-1-2-6-19(14)23)24-16-7-8-17(24)13-15(12-16)18-9-10-21-22-18/h1-2,4,6,9-10,15-17H,3,5,7-8,11-13H2,(H,21,22)/t15?,16-,17+.
What are the key properties of 3,4-dihydro-2H-quinolin-1-yl-[(1R,5S)-3-(1H-pyrazol-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
3,4-dihydro-2H-quinolin-1-yl-[(1R,5S)-3-(1H-pyrazol-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 336.44 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-quinolin-1-yl-[(1R,5S)-3-(1H-pyrazol-5-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 54582370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).