(3aS,7aR)-5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C17H13ClN2O2 — CID 713562

IUPAC(3aS,7aR)-5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC(Cl)=CC[C@H]2C(=O)N1c1cccc2cccnc12
InChIInChI=1S/C17H13ClN2O2/c18-11-6-7-12-13(9-11)17(22)20(16(12)21)14-5-1-3-10-4-2-8-19-15(10)14/h1-6,8,12-13H,7,9H2/t12-,13+/m1/s1
InChIKeyIDWJQNGTVQEZTA-OLZOCXBDSA-N
MW312.76 g/mol
LogP3.26
Rot. Bonds1

About (3aS,7aR)-5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 713562) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is (3aS,7aR)-5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID713562
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Name(3aS,7aR)-5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC(Cl)=CC[C@H]2C(=O)N1c1cccc2cccnc12
InChIInChI=1S/C17H13ClN2O2/c18-11-6-7-12-13(9-11)17(22)20(16(12)21)14-5-1-3-10-4-2-8-19-15(10)14/h1-6,8,12-13H,7,9H2/t12-,13+/m1/s1
InChIKeyIDWJQNGTVQEZTA-OLZOCXBDSA-N
XLogP3.26
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,7aR)-5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

(3aS,7aR)-2-[4-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1114628
5-chloro-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2870981
5,6-dichloro-2-quinolin-8-ylisoindole-1,3-dione
CID 2168091
3-quinolin-8-ylimidazolidine-2,4-dione
CID 106702916
4-chloro-1-quinolin-8-ylpyrrolidin-2-one
CID 168689599
(3aR,7aR)-5-chloro-2-(1H-1,2,4-triazol-5-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 712728
5-chloro-2-[[(4-methylquinolin-8-yl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3125843
(3aS,7aR)-5-methyl-2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 799576
(E)-3-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]prop-2-enoic acid
CID 6543388
(3aS,7aS)-2-benzyl-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 701534
1-quinolin-8-ylpiperidin-4-amine
CID 81224219
3,4-dimethyl-5-methylidene-1-quinolin-8-ylpyrrol-2-one
CID 141397224

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 713562) is (3aS,7aR)-5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC(Cl)=CC[C@H]2C(=O)N1c1cccc2cccnc12.
What is the InChIKey of (3aS,7aR)-5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is IDWJQNGTVQEZTA-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c18-11-6-7-12-13(9-11)17(22)20(16(12)21)14-5-1-3-10-4-2-8-19-15(10)14/h1-6,8,12-13H,7,9H2/t12-,13+/m1/s1.
What are the key properties of (3aS,7aR)-5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 312.76 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-chloro-2-quinolin-8-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 713562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).