5-chloro-2-[[(4-methylquinolin-8-yl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C19H18ClN3O2 — CID 3125843

IUPAC5-chloro-2-[[(4-methylquinolin-8-yl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccnc2c(NCN3C(=O)C4CC=C(Cl)CC4C3=O)cccc12
InChIInChI=1S/C19H18ClN3O2/c1-11-7-8-21-17-13(11)3-2-4-16(17)22-10-23-18(24)14-6-5-12(20)9-15(14)19(23)25/h2-5,7-8,14-15,22H,6,9-10H2,1H3
InChIKeyUZVXBOZLAOVJJF-UHFFFAOYSA-N
MW355.83 g/mol
LogP3.43
Rot. Bonds3

About 5-chloro-2-[[(4-methylquinolin-8-yl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

5-chloro-2-[[(4-methylquinolin-8-yl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 3125843) has the molecular formula C19H18ClN3O2 and a molecular weight of 355.83 g/mol. Its IUPAC name is 5-chloro-2-[[(4-methylquinolin-8-yl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-chloro-2-[[(4-methylquinolin-8-yl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID3125843
Molecular FormulaC19H18ClN3O2
Molecular Weight355.83 g/mol
Exact Mass355.11
IUPAC Name5-chloro-2-[[(4-methylquinolin-8-yl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccnc2c(NCN3C(=O)C4CC=C(Cl)CC4C3=O)cccc12
InChIInChI=1S/C19H18ClN3O2/c1-11-7-8-21-17-13(11)3-2-4-16(17)22-10-23-18(24)14-6-5-12(20)9-15(14)19(23)25/h2-5,7-8,14-15,22H,6,9-10H2,1H3
InChIKeyUZVXBOZLAOVJJF-UHFFFAOYSA-N
XLogP3.43
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[(4-methylquinolin-8-yl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 5-chloro-2-[[(4-methylquinolin-8-yl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 3125843) is 5-chloro-2-[[(4-methylquinolin-8-yl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 5-chloro-2-[[(4-methylquinolin-8-yl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 5-chloro-2-[[(4-methylquinolin-8-yl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1ccnc2c(NCN3C(=O)C4CC=C(Cl)CC4C3=O)cccc12.
What is the InChIKey of 5-chloro-2-[[(4-methylquinolin-8-yl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is UZVXBOZLAOVJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2/c1-11-7-8-21-17-13(11)3-2-4-16(17)22-10-23-18(24)14-6-5-12(20)9-15(14)19(23)25/h2-5,7-8,14-15,22H,6,9-10H2,1H3.
What are the key properties of 5-chloro-2-[[(4-methylquinolin-8-yl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
5-chloro-2-[[(4-methylquinolin-8-yl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 355.83 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(4-methylquinolin-8-yl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 3125843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).