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

C20H21N3O3 — CID 35858470

IUPAC(3S)-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
SMILESO=C1O[C@H](C(=O)N2CCN(Cc3ccncc3)CC2)Cc2ccccc21
InChIInChI=1S/C20H21N3O3/c24-19(18-13-16-3-1-2-4-17(16)20(25)26-18)23-11-9-22(10-12-23)14-15-5-7-21-8-6-15/h1-8,18H,9-14H2/t18-/m0/s1
InChIKeySCFGJYNABKUOMD-SFHVURJKSA-N
MW351.41 g/mol
LogP1.51
Rot. Bonds3

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

(3S)-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one (PubChem CID 35858470) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (3S)-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S)-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
PubChem CID35858470
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(3S)-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
SMILESO=C1O[C@H](C(=O)N2CCN(Cc3ccncc3)CC2)Cc2ccccc21
InChIInChI=1S/C20H21N3O3/c24-19(18-13-16-3-1-2-4-17(16)20(25)26-18)23-11-9-22(10-12-23)14-15-5-7-21-8-6-15/h1-8,18H,9-14H2/t18-/m0/s1
InChIKeySCFGJYNABKUOMD-SFHVURJKSA-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

3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 51262959
(4-benzylpiperazin-1-yl)-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 9071498
(4-benzylpiperazin-1-yl)-(2,3-dihydro-1-benzofuran-2-yl)methanone;hydrochloride
CID 10316388
(3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 30387572
3-[4-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 43057436
3-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 43055458
1-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidine-4-carboxamide
CID 51980812
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
(3S)-3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 8570486
3-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 119035696
N-(4-fluorophenyl)-4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazine-1-carboxamide
CID 37443076
(3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 26539460

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S)-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one (CID 35858470) is (3S)-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S)-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S)-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one is O=C1O[C@H](C(=O)N2CCN(Cc3ccncc3)CC2)Cc2ccccc21.
What is the InChIKey of (3S)-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The InChIKey is SCFGJYNABKUOMD-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21N3O3/c24-19(18-13-16-3-1-2-4-17(16)20(25)26-18)23-11-9-22(10-12-23)14-15-5-7-21-8-6-15/h1-8,18H,9-14H2/t18-/m0/s1.
What are the key properties of (3S)-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one?
(3S)-3-[4-(pyridin-4-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 (3S)-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 35858470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).