3-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one

C20H19Cl2N3O3 — CID 55808352

IUPAC3-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one
SMILESCC1(C(=O)N2CCN(c3ncc(Cl)cc3Cl)CC2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C20H19Cl2N3O3/c1-20(11-13-4-2-3-5-15(13)18(26)28-20)19(27)25-8-6-24(7-9-25)17-16(22)10-14(21)12-23-17/h2-5,10,12H,6-9,11H2,1H3
InChIKeyFBVVRZRFOQDSQJ-UHFFFAOYSA-N
MW420.30 g/mol
LogP3.21
Rot. Bonds2

About 3-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one

3-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one (PubChem CID 55808352) has the molecular formula C20H19Cl2N3O3 and a molecular weight of 420.30 g/mol. Its IUPAC name is 3-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one.

Molecular Properties

Compound Name3-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one
PubChem CID55808352
Molecular FormulaC20H19Cl2N3O3
Molecular Weight420.30 g/mol
Exact Mass419.08
IUPAC Name3-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one
SMILESCC1(C(=O)N2CCN(c3ncc(Cl)cc3Cl)CC2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C20H19Cl2N3O3/c1-20(11-13-4-2-3-5-15(13)18(26)28-20)19(27)25-8-6-24(7-9-25)17-16(22)10-14(21)12-23-17/h2-5,10,12H,6-9,11H2,1H3
InChIKeyFBVVRZRFOQDSQJ-UHFFFAOYSA-N
XLogP3.21
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-{4-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]piperazino}ethyl 4-chlorobenzenecarboxylate
CID 4272025
methyl 4-[(E)-3-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
CID 6212234
2-{4-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]piperazino}ethyl 4-methylbenzenecarboxylate
CID 4202816
3-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-4H-isochromen-1-one
CID 24685280
3-[4-[5-(Trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 16258572
[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,3-dimethylbenzoate
CID 2385548
[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methylphenyl)benzoate
CID 2386529
[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-methylbenzoate
CID 2445604
[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-benzylbenzoate
CID 4162102
(3R)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 8025168
(3S)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 8025173
(3S)-3-methyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-4H-isochromen-1-one
CID 25485822

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one?
The IUPAC name of 3-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one (CID 55808352) is 3-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one.
What is the SMILES notation for 3-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one?
The canonical SMILES for 3-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one is CC1(C(=O)N2CCN(c3ncc(Cl)cc3Cl)CC2)Cc2ccccc2C(=O)O1.
What is the InChIKey of 3-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one?
The InChIKey is FBVVRZRFOQDSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O3/c1-20(11-13-4-2-3-5-15(13)18(26)28-20)19(27)25-8-6-24(7-9-25)17-16(22)10-14(21)12-23-17/h2-5,10,12H,6-9,11H2,1H3.
What are the key properties of 3-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one?
3-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one has a molecular weight of 420.30 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one is sourced from PubChem (CID 55808352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).