3-[1-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one

C23H22N4O4 — CID 167748283

IUPAC3-[1-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=C1OC(c2ccccc2)Cc2cc(C(=O)N3CCC(c4n[nH]c(=O)[nH]4)CC3)ccc21
InChIInChI=1S/C23H22N4O4/c28-21(27-10-8-15(9-11-27)20-24-23(30)26-25-20)16-6-7-18-17(12-16)13-19(31-22(18)29)14-4-2-1-3-5-14/h1-7,12,15,19H,8-11,13H2,(H2,24,25,26,30)
InChIKeyCTHXFZGVYCRONP-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.57
Rot. Bonds3

About 3-[1-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one

3-[1-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 167748283) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-[1-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID167748283
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name3-[1-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=C1OC(c2ccccc2)Cc2cc(C(=O)N3CCC(c4n[nH]c(=O)[nH]4)CC3)ccc21
InChIInChI=1S/C23H22N4O4/c28-21(27-10-8-15(9-11-27)20-24-23(30)26-25-20)16-6-7-18-17(12-16)13-19(31-22(18)29)14-4-2-1-3-5-14/h1-7,12,15,19H,8-11,13H2,(H2,24,25,26,30)
InChIKeyCTHXFZGVYCRONP-UHFFFAOYSA-N
XLogP2.57
TPSA108.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-phenyl-6-(piperidine-1-carbonyl)-3,4-dihydroisochromen-1-one
CID 41360286
6-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-3-phenyl-3,4-dihydroisochromen-1-one
CID 17401516
N-cyclopropyl-2-[4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]piperazin-1-yl]acetamide
CID 40803963
6-(4-benzyl-1,4-diazepane-1-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one
CID 18157600
N-(4-fluorophenyl)-4-[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]piperazine-1-carboxamide
CID 37443338
3-[1-(4H-1,3-benzodioxine-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 166239972
N-[1-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperidin-3-yl]acetamide
CID 78892018
6-(3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carbonyl)-3-phenyl-3,4-dihydroisochromen-1-one
CID 154838857
3-phenyl-6-(spiro[3,4-dihydrochromene-2,3'-pyrrolidine]-1'-carbonyl)-3,4-dihydroisochromen-1-one
CID 154838480
3-[1-(4-phenyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 138002526
(3R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 41194480
3-phenyl-6-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one
CID 154835449

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 167748283) is 3-[1-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one is O=C1OC(c2ccccc2)Cc2cc(C(=O)N3CCC(c4n[nH]c(=O)[nH]4)CC3)ccc21.
What is the InChIKey of 3-[1-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is CTHXFZGVYCRONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c28-21(27-10-8-15(9-11-27)20-24-23(30)26-25-20)16-6-7-18-17(12-16)13-19(31-22(18)29)14-4-2-1-3-5-14/h1-7,12,15,19H,8-11,13H2,(H2,24,25,26,30).
What are the key properties of 3-[1-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[1-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 418.45 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 167748283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).