(3aS,7aR)-2-[(1S)-1-(3-pyrrol-1-ylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C20H22N2O2 — CID 40601123

IUPAC(3aS,7aR)-2-[(1S)-1-(3-pyrrol-1-ylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC[C@@H](c1cccc(-n2cccc2)c1)N1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C20H22N2O2/c1-14(15-7-6-8-16(13-15)21-11-4-5-12-21)22-19(23)17-9-2-3-10-18(17)20(22)24/h4-8,11-14,17-18H,2-3,9-10H2,1H3/t14-,17-,18+/m0/s1
InChIKeyOWWHQQGTQBLTHI-JCGIZDLHSA-N
MW322.41 g/mol
LogP3.71
Rot. Bonds3

About (3aS,7aR)-2-[(1S)-1-(3-pyrrol-1-ylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,7aR)-2-[(1S)-1-(3-pyrrol-1-ylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 40601123) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (3aS,7aR)-2-[(1S)-1-(3-pyrrol-1-ylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-[(1S)-1-(3-pyrrol-1-ylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID40601123
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(3aS,7aR)-2-[(1S)-1-(3-pyrrol-1-ylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC[C@@H](c1cccc(-n2cccc2)c1)N1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C20H22N2O2/c1-14(15-7-6-8-16(13-15)21-11-4-5-12-21)22-19(23)17-9-2-3-10-18(17)20(22)24/h4-8,11-14,17-18H,2-3,9-10H2,1H3/t14-,17-,18+/m0/s1
InChIKeyOWWHQQGTQBLTHI-JCGIZDLHSA-N
XLogP3.71
TPSA42.31 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 ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[(1S)-1-(3-pyrrol-1-ylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-[(1S)-1-(3-pyrrol-1-ylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 40601123) is (3aS,7aR)-2-[(1S)-1-(3-pyrrol-1-ylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-[(1S)-1-(3-pyrrol-1-ylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-[(1S)-1-(3-pyrrol-1-ylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is C[C@@H](c1cccc(-n2cccc2)c1)N1C(=O)[C@H]2CCCC[C@H]2C1=O.
What is the InChIKey of (3aS,7aR)-2-[(1S)-1-(3-pyrrol-1-ylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is OWWHQQGTQBLTHI-JCGIZDLHSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-14(15-7-6-8-16(13-15)21-11-4-5-12-21)22-19(23)17-9-2-3-10-18(17)20(22)24/h4-8,11-14,17-18H,2-3,9-10H2,1H3/t14-,17-,18+/m0/s1.
What are the key properties of (3aS,7aR)-2-[(1S)-1-(3-pyrrol-1-ylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aR)-2-[(1S)-1-(3-pyrrol-1-ylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 322.41 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[(1S)-1-(3-pyrrol-1-ylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 40601123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).