2-[[(6R,8S)-6-[(4-methoxyphenyl)methyl]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methyl]isoindole-1,3-dione

C24H24N2O4 — CID 118109046

IUPAC2-[[(6R,8S)-6-[(4-methoxyphenyl)methyl]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methyl]isoindole-1,3-dione
SMILESCOc1ccc(C[C@@H]2C[C@]3(CN4C(=O)c5ccccc5C4=O)CCCN3C2=O)cc1
InChIInChI=1S/C24H24N2O4/c1-30-18-9-7-16(8-10-18)13-17-14-24(11-4-12-26(24)21(17)27)15-25-22(28)19-5-2-3-6-20(19)23(25)29/h2-3,5-10,17H,4,11-15H2,1H3/t17-,24+/m1/s1
InChIKeySDNFEXBTIZGVDJ-OSPHWJPCSA-N
MW404.47 g/mol
LogP2.91
Rot. Bonds5

About 2-[[(6R,8S)-6-[(4-methoxyphenyl)methyl]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methyl]isoindole-1,3-dione

2-[[(6R,8S)-6-[(4-methoxyphenyl)methyl]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methyl]isoindole-1,3-dione (PubChem CID 118109046) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-[[(6R,8S)-6-[(4-methoxyphenyl)methyl]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(6R,8S)-6-[(4-methoxyphenyl)methyl]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methyl]isoindole-1,3-dione
PubChem CID118109046
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name2-[[(6R,8S)-6-[(4-methoxyphenyl)methyl]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methyl]isoindole-1,3-dione
SMILESCOc1ccc(C[C@@H]2C[C@]3(CN4C(=O)c5ccccc5C4=O)CCCN3C2=O)cc1
InChIInChI=1S/C24H24N2O4/c1-30-18-9-7-16(8-10-18)13-17-14-24(11-4-12-26(24)21(17)27)15-25-22(28)19-5-2-3-6-20(19)23(25)29/h2-3,5-10,17H,4,11-15H2,1H3/t17-,24+/m1/s1
InChIKeySDNFEXBTIZGVDJ-OSPHWJPCSA-N
XLogP2.91
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6R,8S)-6-[(4-methoxyphenyl)methyl]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(6R,8S)-6-[(4-methoxyphenyl)methyl]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methyl]isoindole-1,3-dione (CID 118109046) is 2-[[(6R,8S)-6-[(4-methoxyphenyl)methyl]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(6R,8S)-6-[(4-methoxyphenyl)methyl]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(6R,8S)-6-[(4-methoxyphenyl)methyl]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methyl]isoindole-1,3-dione is COc1ccc(C[C@@H]2C[C@]3(CN4C(=O)c5ccccc5C4=O)CCCN3C2=O)cc1.
What is the InChIKey of 2-[[(6R,8S)-6-[(4-methoxyphenyl)methyl]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methyl]isoindole-1,3-dione?
The InChIKey is SDNFEXBTIZGVDJ-OSPHWJPCSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-30-18-9-7-16(8-10-18)13-17-14-24(11-4-12-26(24)21(17)27)15-25-22(28)19-5-2-3-6-20(19)23(25)29/h2-3,5-10,17H,4,11-15H2,1H3/t17-,24+/m1/s1.
What are the key properties of 2-[[(6R,8S)-6-[(4-methoxyphenyl)methyl]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methyl]isoindole-1,3-dione?
2-[[(6R,8S)-6-[(4-methoxyphenyl)methyl]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methyl]isoindole-1,3-dione has a molecular weight of 404.47 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6R,8S)-6-[(4-methoxyphenyl)methyl]-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 118109046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).