8-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-3,4-dihydropyrano[3,4-c]pyridin-1-one

C21H21N3O2 — CID 143061285

IUPAC8-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-3,4-dihydropyrano[3,4-c]pyridin-1-one
SMILESO=C1OCCc2ccnc(N3CCN(CC#Cc4ccccc4)CC3)c21
InChIInChI=1S/C21H21N3O2/c25-21-19-18(9-16-26-21)8-10-22-20(19)24-14-12-23(13-15-24)11-4-7-17-5-2-1-3-6-17/h1-3,5-6,8,10H,9,11-16H2
InChIKeyBILDYFHHEKSHJG-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.97
Rot. Bonds2

About 8-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-3,4-dihydropyrano[3,4-c]pyridin-1-one

8-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-3,4-dihydropyrano[3,4-c]pyridin-1-one (PubChem CID 143061285) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 8-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-3,4-dihydropyrano[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name8-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-3,4-dihydropyrano[3,4-c]pyridin-1-one
PubChem CID143061285
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name8-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-3,4-dihydropyrano[3,4-c]pyridin-1-one
SMILESO=C1OCCc2ccnc(N3CCN(CC#Cc4ccccc4)CC3)c21
InChIInChI=1S/C21H21N3O2/c25-21-19-18(9-16-26-21)8-10-22-20(19)24-14-12-23(13-15-24)11-4-7-17-5-2-1-3-6-17/h1-3,5-6,8,10H,9,11-16H2
InChIKeyBILDYFHHEKSHJG-UHFFFAOYSA-N
XLogP1.97
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine
CID 142827398
1,3-bis(3-phenylprop-2-ynyl)imidazolidine
CID 133188423
4-[4-(3-phenylprop-2-ynoyl)piperazin-1-yl]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 11187071
4-[4-[3-(4-methoxyphenyl)prop-2-ynoyl]piperazin-1-yl]-1H-furo[3,4-c]pyridin-3-one
CID 11773315
1-(3-chloro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(3-isocyano-6-methyl-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine;1-(4-methyl-3-nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine
CID 158081982
3-phenyl-5-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,2,4-thiadiazole
CID 68528255
2-[4-[3-(3-phenylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole
CID 68530712
13-(5-phenylpenta-2,4-diynyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 102019988
2-(3-phenylprop-2-ynyl)isoindole-1,3-dione
CID 808056
tert-butyl 4-(3-phenylprop-2-ynyl)piperazine-1-carboxylate
CID 67373009
2-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]butanenitrile
CID 63339568
4-[2,2-dimethylpropyl-[[4-[3-(4-oxopiperidin-1-yl)prop-1-ynyl]phenyl]methyl]amino]pyrimidine-2-carbonitrile
CID 10047480

Frequently Asked Questions

What is the IUPAC name of 8-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-3,4-dihydropyrano[3,4-c]pyridin-1-one?
The IUPAC name of 8-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-3,4-dihydropyrano[3,4-c]pyridin-1-one (CID 143061285) is 8-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-3,4-dihydropyrano[3,4-c]pyridin-1-one.
What is the SMILES notation for 8-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-3,4-dihydropyrano[3,4-c]pyridin-1-one?
The canonical SMILES for 8-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-3,4-dihydropyrano[3,4-c]pyridin-1-one is O=C1OCCc2ccnc(N3CCN(CC#Cc4ccccc4)CC3)c21.
What is the InChIKey of 8-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-3,4-dihydropyrano[3,4-c]pyridin-1-one?
The InChIKey is BILDYFHHEKSHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c25-21-19-18(9-16-26-21)8-10-22-20(19)24-14-12-23(13-15-24)11-4-7-17-5-2-1-3-6-17/h1-3,5-6,8,10H,9,11-16H2.
What are the key properties of 8-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-3,4-dihydropyrano[3,4-c]pyridin-1-one?
8-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-3,4-dihydropyrano[3,4-c]pyridin-1-one has a molecular weight of 347.42 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(3-phenylprop-2-ynyl)piperazin-1-yl]-3,4-dihydropyrano[3,4-c]pyridin-1-one is sourced from PubChem (CID 143061285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).