[3-oxo-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1H-isoindol-1-yl] acetate

C24H26N2O3 — CID 14476382

IUPAC[3-oxo-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1H-isoindol-1-yl] acetate
SMILESCC(=O)OC1c2ccccc2C(=O)N1CCCN1CC=C(c2ccccc2)CC1
InChIInChI=1S/C24H26N2O3/c1-18(27)29-24-22-11-6-5-10-21(22)23(28)26(24)15-7-14-25-16-12-20(13-17-25)19-8-3-2-4-9-19/h2-6,8-12,24H,7,13-17H2,1H3
InChIKeyPTNAKZVEBKYXNC-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.88
Rot. Bonds6

About [3-oxo-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1H-isoindol-1-yl] acetate

[3-oxo-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1H-isoindol-1-yl] acetate (PubChem CID 14476382) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is [3-oxo-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1H-isoindol-1-yl] acetate.

Molecular Properties

Compound Name[3-oxo-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1H-isoindol-1-yl] acetate
PubChem CID14476382
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name[3-oxo-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1H-isoindol-1-yl] acetate
SMILESCC(=O)OC1c2ccccc2C(=O)N1CCCN1CC=C(c2ccccc2)CC1
InChIInChI=1S/C24H26N2O3/c1-18(27)29-24-22-11-6-5-10-21(22)23(28)26(24)15-7-14-25-16-12-20(13-17-25)19-8-3-2-4-9-19/h2-6,8-12,24H,7,13-17H2,1H3
InChIKeyPTNAKZVEBKYXNC-UHFFFAOYSA-N
XLogP3.88
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-oxo-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1H-isoindol-1-yl] acetate?
The IUPAC name of [3-oxo-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1H-isoindol-1-yl] acetate (CID 14476382) is [3-oxo-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1H-isoindol-1-yl] acetate.
What is the SMILES notation for [3-oxo-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1H-isoindol-1-yl] acetate?
The canonical SMILES for [3-oxo-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1H-isoindol-1-yl] acetate is CC(=O)OC1c2ccccc2C(=O)N1CCCN1CC=C(c2ccccc2)CC1.
What is the InChIKey of [3-oxo-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1H-isoindol-1-yl] acetate?
The InChIKey is PTNAKZVEBKYXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-18(27)29-24-22-11-6-5-10-21(22)23(28)26(24)15-7-14-25-16-12-20(13-17-25)19-8-3-2-4-9-19/h2-6,8-12,24H,7,13-17H2,1H3.
What are the key properties of [3-oxo-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1H-isoindol-1-yl] acetate?
[3-oxo-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1H-isoindol-1-yl] acetate has a molecular weight of 390.48 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1H-isoindol-1-yl] acetate is sourced from PubChem (CID 14476382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).