3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one

C20H21N3O3 — CID 51262959

IUPAC3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
SMILESO=C1OC(C(=O)N2CCN(Cc3ccccn3)CC2)Cc2ccccc21
InChIInChI=1S/C20H21N3O3/c24-19(18-13-15-5-1-2-7-17(15)20(25)26-18)23-11-9-22(10-12-23)14-16-6-3-4-8-21-16/h1-8,18H,9-14H2
InChIKeyUPVKODVZTAWZPF-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.51
Rot. Bonds3

About 3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one

3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one (PubChem CID 51262959) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
PubChem CID51262959
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
SMILESO=C1OC(C(=O)N2CCN(Cc3ccccn3)CC2)Cc2ccccc21
InChIInChI=1S/C20H21N3O3/c24-19(18-13-15-5-1-2-7-17(15)20(25)26-18)23-11-9-22(10-12-23)14-16-6-3-4-8-21-16/h1-8,18H,9-14H2
InChIKeyUPVKODVZTAWZPF-UHFFFAOYSA-N
XLogP1.51
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 35858470
3-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 43057436
[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97277467
3-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 43055458
2-[[4-[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 30843512
[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 60940163
[(2S)-piperidin-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone;trihydrochloride
CID 119901139
[(1S,2R)-2-(furan-2-yl)cyclopropyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 95588197
[(1S,2S)-2-aminocyclopentyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 124510940
(3S)-3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 8570486
2-chloro-2-fluoro-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 166427945
(4-benzylpiperazin-1-yl)-(2,3-dihydro-1-benzofuran-2-yl)methanone;hydrochloride
CID 10316388

Frequently Asked Questions

What is the IUPAC name of 3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of 3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one (CID 51262959) is 3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for 3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one is O=C1OC(C(=O)N2CCN(Cc3ccccn3)CC2)Cc2ccccc21.
What is the InChIKey of 3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The InChIKey is UPVKODVZTAWZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c24-19(18-13-15-5-1-2-7-17(15)20(25)26-18)23-11-9-22(10-12-23)14-16-6-3-4-8-21-16/h1-8,18H,9-14H2.
What are the key properties of 3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one has a molecular weight of 351.41 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 51262959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).