2-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one

C22H29N5O — CID 75386892

IUPAC2-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
SMILESCC(C(=O)N1CCCc2ccccc21)N1CCCC(c2nncn2C2CC2)C1
InChIInChI=1S/C22H29N5O/c1-16(22(28)26-13-5-7-17-6-2-3-9-20(17)26)25-12-4-8-18(14-25)21-24-23-15-27(21)19-10-11-19/h2-3,6,9,15-16,18-19H,4-5,7-8,10-14H2,1H3
InChIKeyKDNLCJOITLXRFV-UHFFFAOYSA-N
MW379.51 g/mol
LogP3.16
Rot. Bonds4

About 2-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one

2-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one (PubChem CID 75386892) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
PubChem CID75386892
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name2-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
SMILESCC(C(=O)N1CCCc2ccccc21)N1CCCC(c2nncn2C2CC2)C1
InChIInChI=1S/C22H29N5O/c1-16(22(28)26-13-5-7-17-6-2-3-9-20(17)26)25-12-4-8-18(14-25)21-24-23-15-27(21)19-10-11-19/h2-3,6,9,15-16,18-19H,4-5,7-8,10-14H2,1H3
InChIKeyKDNLCJOITLXRFV-UHFFFAOYSA-N
XLogP3.16
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-hydroxypiperidin-1-yl)propan-1-one
CID 78786405
(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-pyrazol-1-ylazetidin-1-yl)propan-1-one
CID 95327955
1-(2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylpropan-1-one
CID 42911822
(3S,4S)-1-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120959
2-(azepan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 134062617
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;hydrochloride
CID 120761030
(2R)-1-(2,3-dihydroindol-1-yl)-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 95320910
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 51168048
1-[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 26385714
(2S)-2-(4-benzoylpiperazin-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 7994047
2-chloro-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 3271608
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 4883425

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The IUPAC name of 2-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one (CID 75386892) is 2-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one.
What is the SMILES notation for 2-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The canonical SMILES for 2-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one is CC(C(=O)N1CCCc2ccccc21)N1CCCC(c2nncn2C2CC2)C1.
What is the InChIKey of 2-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The InChIKey is KDNLCJOITLXRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-16(22(28)26-13-5-7-17-6-2-3-9-20(17)26)25-12-4-8-18(14-25)21-24-23-15-27(21)19-10-11-19/h2-3,6,9,15-16,18-19H,4-5,7-8,10-14H2,1H3.
What are the key properties of 2-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
2-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one has a molecular weight of 379.51 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one is sourced from PubChem (CID 75386892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).