(3aS,7aR)-2-(3-aminonaphthalen-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C18H16N2O2 — CID 14171658

IUPAC(3aS,7aR)-2-(3-aminonaphthalen-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESNc1cc2ccccc2cc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C18H16N2O2/c19-15-9-11-5-1-2-6-12(11)10-16(15)20-17(21)13-7-3-4-8-14(13)18(20)22/h1-6,9-10,13-14H,7-8,19H2/t13-,14+
InChIKeyVJDRXTDASKLMDP-OKILXGFUSA-N
MW292.34 g/mol
LogP2.88
Rot. Bonds1

About (3aS,7aR)-2-(3-aminonaphthalen-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-2-(3-aminonaphthalen-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 14171658) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is (3aS,7aR)-2-(3-aminonaphthalen-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-(3-aminonaphthalen-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID14171658
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name(3aS,7aR)-2-(3-aminonaphthalen-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESNc1cc2ccccc2cc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C18H16N2O2/c19-15-9-11-5-1-2-6-12(11)10-16(15)20-17(21)13-7-3-4-8-14(13)18(20)22/h1-6,9-10,13-14H,7-8,19H2/t13-,14+
InChIKeyVJDRXTDASKLMDP-OKILXGFUSA-N
XLogP2.88
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 (3aS,7aR)-2-(3-aminonaphthalen-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-(3-aminonaphthalen-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 14171658) is (3aS,7aR)-2-(3-aminonaphthalen-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-(3-aminonaphthalen-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-(3-aminonaphthalen-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Nc1cc2ccccc2cc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (3aS,7aR)-2-(3-aminonaphthalen-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is VJDRXTDASKLMDP-OKILXGFUSA-N. The full InChI is InChI=1S/C18H16N2O2/c19-15-9-11-5-1-2-6-12(11)10-16(15)20-17(21)13-7-3-4-8-14(13)18(20)22/h1-6,9-10,13-14H,7-8,19H2/t13-,14+.
What are the key properties of (3aS,7aR)-2-(3-aminonaphthalen-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-(3-aminonaphthalen-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 292.34 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(3-aminonaphthalen-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 14171658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).