(4S)-4-[(3R)-3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one

C17H19N5O2 — CID 95761295

IUPAC(4S)-4-[(3R)-3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1C[C@H](C(=O)N2CCC[C@@H](n3cncn3)C2)c2ccccc2N1
InChIInChI=1S/C17H19N5O2/c23-16-8-14(13-5-1-2-6-15(13)20-16)17(24)21-7-3-4-12(9-21)22-11-18-10-19-22/h1-2,5-6,10-12,14H,3-4,7-9H2,(H,20,23)/t12-,14+/m1/s1
InChIKeyAYJDKJCJNFYHCA-OCCSQVGLSA-N
MW325.37 g/mol
LogP1.57
Rot. Bonds2

About (4S)-4-[(3R)-3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one

(4S)-4-[(3R)-3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 95761295) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is (4S)-4-[(3R)-3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name(4S)-4-[(3R)-3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID95761295
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name(4S)-4-[(3R)-3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1C[C@H](C(=O)N2CCC[C@@H](n3cncn3)C2)c2ccccc2N1
InChIInChI=1S/C17H19N5O2/c23-16-8-14(13-5-1-2-6-15(13)20-16)17(24)21-7-3-4-12(9-21)22-11-18-10-19-22/h1-2,5-6,10-12,14H,3-4,7-9H2,(H,20,23)/t12-,14+/m1/s1
InChIKeyAYJDKJCJNFYHCA-OCCSQVGLSA-N
XLogP1.57
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-4-[(3R)-3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Related Compounds

[(1S)-2,3-dihydro-1H-inden-1-yl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95736781
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95771513
[(4R)-3,4-dihydro-2H-chromen-4-yl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95736761
4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 111561306
4-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 71880314
(4S)-4-[(3S)-3-ethoxypiperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 95582825
(4S)-4-[(3R)-3-ethoxypiperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 95582824
4-(3-ethoxypiperidine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 56819858
[(1R,2R)-2-phenylcyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 100840660
4-(4-methyl-1,4-diazepane-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 78835890
[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 100840689
(4S)-1-methyl-4-[(3S)-3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 95736503

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3R)-3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of (4S)-4-[(3R)-3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one (CID 95761295) is (4S)-4-[(3R)-3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for (4S)-4-[(3R)-3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for (4S)-4-[(3R)-3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one is O=C1C[C@H](C(=O)N2CCC[C@@H](n3cncn3)C2)c2ccccc2N1.
What is the InChIKey of (4S)-4-[(3R)-3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is AYJDKJCJNFYHCA-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H19N5O2/c23-16-8-14(13-5-1-2-6-15(13)20-16)17(24)21-7-3-4-12(9-21)22-11-18-10-19-22/h1-2,5-6,10-12,14H,3-4,7-9H2,(H,20,23)/t12-,14+/m1/s1.
What are the key properties of (4S)-4-[(3R)-3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one?
(4S)-4-[(3R)-3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 325.37 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(3R)-3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 95761295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).