3-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-pyridin-2-ylpiperazine

C20H25N3O — CID 67555512

IUPAC3-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-pyridin-2-ylpiperazine
SMILESc1ccc(N2CCNC(CCC3OCCc4ccccc43)C2)nc1
InChIInChI=1S/C20H25N3O/c1-2-6-18-16(5-1)10-14-24-19(18)9-8-17-15-23(13-12-21-17)20-7-3-4-11-22-20/h1-7,11,17,19,21H,8-10,12-15H2
InChIKeyZVBPVMISMOJWHW-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.95
Rot. Bonds4

About 3-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-pyridin-2-ylpiperazine

3-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-pyridin-2-ylpiperazine (PubChem CID 67555512) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 3-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-pyridin-2-ylpiperazine.

Molecular Properties

Compound Name3-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-pyridin-2-ylpiperazine
PubChem CID67555512
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name3-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-pyridin-2-ylpiperazine
SMILESc1ccc(N2CCNC(CCC3OCCc4ccccc43)C2)nc1
InChIInChI=1S/C20H25N3O/c1-2-6-18-16(5-1)10-14-24-19(18)9-8-17-15-23(13-12-21-17)20-7-3-4-11-22-20/h1-7,11,17,19,21H,8-10,12-15H2
InChIKeyZVBPVMISMOJWHW-UHFFFAOYSA-N
XLogP2.95
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-pyridin-2-ylpiperazine?
The IUPAC name of 3-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-pyridin-2-ylpiperazine (CID 67555512) is 3-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-pyridin-2-ylpiperazine.
What is the SMILES notation for 3-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-pyridin-2-ylpiperazine?
The canonical SMILES for 3-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-pyridin-2-ylpiperazine is c1ccc(N2CCNC(CCC3OCCc4ccccc43)C2)nc1.
What is the InChIKey of 3-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-pyridin-2-ylpiperazine?
The InChIKey is ZVBPVMISMOJWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-2-6-18-16(5-1)10-14-24-19(18)9-8-17-15-23(13-12-21-17)20-7-3-4-11-22-20/h1-7,11,17,19,21H,8-10,12-15H2.
What are the key properties of 3-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-pyridin-2-ylpiperazine?
3-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-pyridin-2-ylpiperazine has a molecular weight of 323.44 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-1-pyridin-2-ylpiperazine is sourced from PubChem (CID 67555512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).