2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C20H22N2O2 — CID 16606859

IUPAC2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1CN1CC=C(c2ccccc2)CC1
InChIInChI=1S/C20H22N2O2/c23-19-17-8-4-5-9-18(17)20(24)22(19)14-21-12-10-16(11-13-21)15-6-2-1-3-7-15/h1-7,10,17-18H,8-9,11-14H2
InChIKeyOLHRNAPNWNZCJC-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.68
Rot. Bonds3

About 2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 16606859) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID16606859
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1CN1CC=C(c2ccccc2)CC1
InChIInChI=1S/C20H22N2O2/c23-19-17-8-4-5-9-18(17)20(24)22(19)14-21-12-10-16(11-13-21)15-6-2-1-3-7-15/h1-7,10,17-18H,8-9,11-14H2
InChIKeyOLHRNAPNWNZCJC-UHFFFAOYSA-N
XLogP2.68
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-phenyl-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyrrolidine-2,5-dione
CID 9236237
1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4,5-trione
CID 9236250
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8577130
4-bromo-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]indole-2,3-dione
CID 34853456
2-[4-methyl-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 46561977
(3aR,7aR)-2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51511306
4-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]cyclohexan-1-one
CID 15101112
2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]cyclohexan-1-one
CID 10015917
(3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 795274
2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanamine;hydrochloride
CID 131711213
N-[1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]piperidin-4-yl]benzamide
CID 42887911
(5R)-3-[[4-(4-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-propylimidazolidine-2,4-dione
CID 31882313

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 16606859) is 2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1CN1CC=C(c2ccccc2)CC1.
What is the InChIKey of 2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is OLHRNAPNWNZCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c23-19-17-8-4-5-9-18(17)20(24)22(19)14-21-12-10-16(11-13-21)15-6-2-1-3-7-15/h1-7,10,17-18H,8-9,11-14H2.
What are the key properties of 2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 322.41 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 16606859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).