(3aS,4R,7aS)-4-(diethylamino)-6-ethenyl-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C15H22N2O2 — CID 132837700

IUPAC(3aS,4R,7aS)-4-(diethylamino)-6-ethenyl-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC=CC1=C[C@@H](N(CC)CC)[C@H]2C(=O)N(C)C(=O)[C@H]2C1
InChIInChI=1S/C15H22N2O2/c1-5-10-8-11-13(15(19)16(4)14(11)18)12(9-10)17(6-2)7-3/h5,9,11-13H,1,6-8H2,2-4H3/t11-,12+,13-/m0/s1
InChIKeyMGHPFSMQEMRSMS-XQQFMLRXSA-N
MW262.35 g/mol
LogP1.44
Rot. Bonds4

About (3aS,4R,7aS)-4-(diethylamino)-6-ethenyl-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aS)-4-(diethylamino)-6-ethenyl-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 132837700) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is (3aS,4R,7aS)-4-(diethylamino)-6-ethenyl-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aS)-4-(diethylamino)-6-ethenyl-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID132837700
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name(3aS,4R,7aS)-4-(diethylamino)-6-ethenyl-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC=CC1=C[C@@H](N(CC)CC)[C@H]2C(=O)N(C)C(=O)[C@H]2C1
InChIInChI=1S/C15H22N2O2/c1-5-10-8-11-13(15(19)16(4)14(11)18)12(9-10)17(6-2)7-3/h5,9,11-13H,1,6-8H2,2-4H3/t11-,12+,13-/m0/s1
InChIKeyMGHPFSMQEMRSMS-XQQFMLRXSA-N
XLogP1.44
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.44
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,4R,7aS)-4-(diethylamino)-6-ethenyl-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aS)-4-(diethylamino)-6-ethenyl-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 132837700) is (3aS,4R,7aS)-4-(diethylamino)-6-ethenyl-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aS)-4-(diethylamino)-6-ethenyl-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aS)-4-(diethylamino)-6-ethenyl-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C=CC1=C[C@@H](N(CC)CC)[C@H]2C(=O)N(C)C(=O)[C@H]2C1.
What is the InChIKey of (3aS,4R,7aS)-4-(diethylamino)-6-ethenyl-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is MGHPFSMQEMRSMS-XQQFMLRXSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-5-10-8-11-13(15(19)16(4)14(11)18)12(9-10)17(6-2)7-3/h5,9,11-13H,1,6-8H2,2-4H3/t11-,12+,13-/m0/s1.
What are the key properties of (3aS,4R,7aS)-4-(diethylamino)-6-ethenyl-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aS)-4-(diethylamino)-6-ethenyl-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 262.35 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-4-(diethylamino)-6-ethenyl-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 132837700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).