(3aR,7aR)-2-[(2-oxo-1H-quinolin-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C18H16N2O3 — CID 51983943

IUPAC(3aR,7aR)-2-[(2-oxo-1H-quinolin-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1Cc1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C18H16N2O3/c21-16-9-11(12-5-3-4-8-15(12)19-16)10-20-17(22)13-6-1-2-7-14(13)18(20)23/h1-5,8-9,13-14H,6-7,10H2,(H,19,21)/t13-,14-/m1/s1
InChIKeyBZSGALZQKCIGFF-ZIAGYGMSSA-N
MW308.34 g/mol
LogP1.98
Rot. Bonds2

About (3aR,7aR)-2-[(2-oxo-1H-quinolin-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-[(2-oxo-1H-quinolin-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 51983943) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (3aR,7aR)-2-[(2-oxo-1H-quinolin-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[(2-oxo-1H-quinolin-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID51983943
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(3aR,7aR)-2-[(2-oxo-1H-quinolin-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1Cc1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C18H16N2O3/c21-16-9-11(12-5-3-4-8-15(12)19-16)10-20-17(22)13-6-1-2-7-14(13)18(20)23/h1-5,8-9,13-14H,6-7,10H2,(H,19,21)/t13-,14-/m1/s1
InChIKeyBZSGALZQKCIGFF-ZIAGYGMSSA-N
XLogP1.98
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-oxo-1H-quinolin-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[(2-oxo-1H-quinolin-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 51983943) is (3aR,7aR)-2-[(2-oxo-1H-quinolin-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[(2-oxo-1H-quinolin-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[(2-oxo-1H-quinolin-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@@H]2CC=CC[C@H]2C(=O)N1Cc1cc(=O)[nH]c2ccccc12.
What is the InChIKey of (3aR,7aR)-2-[(2-oxo-1H-quinolin-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is BZSGALZQKCIGFF-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H16N2O3/c21-16-9-11(12-5-3-4-8-15(12)19-16)10-20-17(22)13-6-1-2-7-14(13)18(20)23/h1-5,8-9,13-14H,6-7,10H2,(H,19,21)/t13-,14-/m1/s1.
What are the key properties of (3aR,7aR)-2-[(2-oxo-1H-quinolin-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-[(2-oxo-1H-quinolin-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 308.34 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[(2-oxo-1H-quinolin-4-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 51983943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).