(3aR,7aR)-2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C19H24N2O3 — CID 7952037

IUPAC(3aR,7aR)-2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1cc(C(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c(C)n1C(C)C
InChIInChI=1S/C19H24N2O3/c1-11(2)21-12(3)9-16(13(21)4)17(22)10-20-18(23)14-7-5-6-8-15(14)19(20)24/h5-6,9,11,14-15H,7-8,10H2,1-4H3/t14-,15-/m1/s1
InChIKeySQWIEISZPPESKI-HUUCEWRRSA-N
MW328.41 g/mol
LogP2.82
Rot. Bonds4

About (3aR,7aR)-2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 7952037) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is (3aR,7aR)-2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID7952037
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name(3aR,7aR)-2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1cc(C(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c(C)n1C(C)C
InChIInChI=1S/C19H24N2O3/c1-11(2)21-12(3)9-16(13(21)4)17(22)10-20-18(23)14-7-5-6-8-15(14)19(20)24/h5-6,9,11,14-15H,7-8,10H2,1-4H3/t14-,15-/m1/s1
InChIKeySQWIEISZPPESKI-HUUCEWRRSA-N
XLogP2.82
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 7952037) is (3aR,7aR)-2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1cc(C(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c(C)n1C(C)C.
What is the InChIKey of (3aR,7aR)-2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is SQWIEISZPPESKI-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-11(2)21-12(3)9-16(13(21)4)17(22)10-20-18(23)14-7-5-6-8-15(14)19(20)24/h5-6,9,11,14-15H,7-8,10H2,1-4H3/t14-,15-/m1/s1.
What are the key properties of (3aR,7aR)-2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 328.41 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 7952037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).