4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-7-amino-2H-isoquinolin-1-one

C18H21N3O2 — CID 166390782

IUPAC4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-7-amino-2H-isoquinolin-1-one
SMILESNc1ccc2c(C(=O)N3C[C@H]4CCCC[C@H]4C3)c[nH]c(=O)c2c1
InChIInChI=1S/C18H21N3O2/c19-13-5-6-14-15(7-13)17(22)20-8-16(14)18(23)21-9-11-3-1-2-4-12(11)10-21/h5-8,11-12H,1-4,9-10,19H2,(H,20,22)/t11-,12+
InChIKeyYVUFFJPLEBDGRZ-TXEJJXNPSA-N
MW311.38 g/mol
LogP2.37
Rot. Bonds1

About 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-7-amino-2H-isoquinolin-1-one

4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-7-amino-2H-isoquinolin-1-one (PubChem CID 166390782) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-7-amino-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-7-amino-2H-isoquinolin-1-one
PubChem CID166390782
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-7-amino-2H-isoquinolin-1-one
SMILESNc1ccc2c(C(=O)N3C[C@H]4CCCC[C@H]4C3)c[nH]c(=O)c2c1
InChIInChI=1S/C18H21N3O2/c19-13-5-6-14-15(7-13)17(22)20-8-16(14)18(23)21-9-11-3-1-2-4-12(11)10-21/h5-8,11-12H,1-4,9-10,19H2,(H,20,22)/t11-,12+
InChIKeyYVUFFJPLEBDGRZ-TXEJJXNPSA-N
XLogP2.37
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-7-amino-2H-isoquinolin-1-one?
The IUPAC name of 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-7-amino-2H-isoquinolin-1-one (CID 166390782) is 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-7-amino-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-7-amino-2H-isoquinolin-1-one?
The canonical SMILES for 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-7-amino-2H-isoquinolin-1-one is Nc1ccc2c(C(=O)N3C[C@H]4CCCC[C@H]4C3)c[nH]c(=O)c2c1.
What is the InChIKey of 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-7-amino-2H-isoquinolin-1-one?
The InChIKey is YVUFFJPLEBDGRZ-TXEJJXNPSA-N. The full InChI is InChI=1S/C18H21N3O2/c19-13-5-6-14-15(7-13)17(22)20-8-16(14)18(23)21-9-11-3-1-2-4-12(11)10-21/h5-8,11-12H,1-4,9-10,19H2,(H,20,22)/t11-,12+.
What are the key properties of 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-7-amino-2H-isoquinolin-1-one?
4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-7-amino-2H-isoquinolin-1-one has a molecular weight of 311.38 g/mol, XLogP of 2.37, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-7-amino-2H-isoquinolin-1-one is sourced from PubChem (CID 166390782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).