(3aR,7R,7aS)-2-isoquinolin-5-yl-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C19H18N2O3 — CID 173121595

IUPAC(3aR,7R,7aS)-2-isoquinolin-5-yl-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCC12CC[C@@](C)(O1)[C@H]1C(=O)N(c3cccc4cnccc34)C(=O)[C@H]12
InChIInChI=1S/C19H18N2O3/c1-18-7-8-19(2,24-18)15-14(18)16(22)21(17(15)23)13-5-3-4-11-10-20-9-6-12(11)13/h3-6,9-10,14-15H,7-8H2,1-2H3/t14-,15+,18-,19?/m1/s1
InChIKeyAQDLEPKUXKBWET-COFIIOCFSA-N
MW322.36 g/mol
LogP2.68
Rot. Bonds1

About (3aR,7R,7aS)-2-isoquinolin-5-yl-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aR,7R,7aS)-2-isoquinolin-5-yl-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 173121595) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (3aR,7R,7aS)-2-isoquinolin-5-yl-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7R,7aS)-2-isoquinolin-5-yl-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID173121595
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(3aR,7R,7aS)-2-isoquinolin-5-yl-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCC12CC[C@@](C)(O1)[C@H]1C(=O)N(c3cccc4cnccc34)C(=O)[C@H]12
InChIInChI=1S/C19H18N2O3/c1-18-7-8-19(2,24-18)15-14(18)16(22)21(17(15)23)13-5-3-4-11-10-20-9-6-12(11)13/h3-6,9-10,14-15H,7-8H2,1-2H3/t14-,15+,18-,19?/m1/s1
InChIKeyAQDLEPKUXKBWET-COFIIOCFSA-N
XLogP2.68
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,7R,7aS)-2-isoquinolin-5-yl-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione with MolForge

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Related Compounds

5-pyrrolidin-1-ylisoquinoline
CID 82582558
5-(5-methylpyrazol-1-yl)isoquinoline
CID 139907357
methyl 1-isoquinolin-5-ylazetidine-2-carboxylate
CID 112581219
5-(5-cyclopropylpyrazol-1-yl)isoquinoline
CID 139907312
5-[(3S)-3-methylpiperazin-1-yl]isoquinoline
CID 94873112
4-ethynyl-1-isoquinolin-5-ylpyrrolidin-2-one
CID 168502618
(1S,2S,6R,7R)-1,7-dimethyl-4-naphthalen-1-yl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 9497679
N-cyclopropyl-1-isoquinolin-5-yl-4-methylimidazol-2-amine
CID 106562841
5-(3-tert-butylpiperazin-1-yl)isoquinoline
CID 64924272
5-(3-methyl-1,4-diazepan-1-yl)isoquinoline
CID 64945525
5-(2,5-dimethylpiperazin-1-yl)isoquinoline
CID 64936926
5-(cyclohexylmethyl)-2-isoquinolin-5-yl-4H-pyrazol-3-one
CID 155577582

Frequently Asked Questions

What is the IUPAC name of (3aR,7R,7aS)-2-isoquinolin-5-yl-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,7R,7aS)-2-isoquinolin-5-yl-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 173121595) is (3aR,7R,7aS)-2-isoquinolin-5-yl-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,7R,7aS)-2-isoquinolin-5-yl-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,7R,7aS)-2-isoquinolin-5-yl-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is CC12CC[C@@](C)(O1)[C@H]1C(=O)N(c3cccc4cnccc34)C(=O)[C@H]12.
What is the InChIKey of (3aR,7R,7aS)-2-isoquinolin-5-yl-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is AQDLEPKUXKBWET-COFIIOCFSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-18-7-8-19(2,24-18)15-14(18)16(22)21(17(15)23)13-5-3-4-11-10-20-9-6-12(11)13/h3-6,9-10,14-15H,7-8H2,1-2H3/t14-,15+,18-,19?/m1/s1.
What are the key properties of (3aR,7R,7aS)-2-isoquinolin-5-yl-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,7R,7aS)-2-isoquinolin-5-yl-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 322.36 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7R,7aS)-2-isoquinolin-5-yl-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 173121595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).