5-[(7-chloroquinolin-4-yl)amino]-2-methylphenol;8-methyl-1,2,3,5,6,7-hexahydropyrrolizine

C24H28ClN3O — CID 143270906

IUPAC5-[(7-chloroquinolin-4-yl)amino]-2-methylphenol;8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC12CCCN1CCC2.Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
InChIInChI=1S/C16H13ClN2O.C8H15N/c1-10-2-4-12(9-16(10)20)19-14-6-7-18-15-8-11(17)3-5-13(14)15;1-8-4-2-6-9(8)7-3-5-8/h2-9,20H,1H3,(H,18,19);2-7H2,1H3
InChIKeyNATJKFCSXHOUBO-UHFFFAOYSA-N
MW409.96 g/mol
LogP6.28
Rot. Bonds2

About 5-[(7-chloroquinolin-4-yl)amino]-2-methylphenol;8-methyl-1,2,3,5,6,7-hexahydropyrrolizine

5-[(7-chloroquinolin-4-yl)amino]-2-methylphenol;8-methyl-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 143270906) has the molecular formula C24H28ClN3O and a molecular weight of 409.96 g/mol. Its IUPAC name is 5-[(7-chloroquinolin-4-yl)amino]-2-methylphenol;8-methyl-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name5-[(7-chloroquinolin-4-yl)amino]-2-methylphenol;8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID143270906
Molecular FormulaC24H28ClN3O
Molecular Weight409.96 g/mol
Exact Mass409.19
IUPAC Name5-[(7-chloroquinolin-4-yl)amino]-2-methylphenol;8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC12CCCN1CCC2.Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
InChIInChI=1S/C16H13ClN2O.C8H15N/c1-10-2-4-12(9-16(10)20)19-14-6-7-18-15-8-11(17)3-5-13(14)15;1-8-4-2-6-9(8)7-3-5-8/h2-9,20H,1H3,(H,18,19);2-7H2,1H3
InChIKeyNATJKFCSXHOUBO-UHFFFAOYSA-N
XLogP6.28
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.96
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(7-chloroquinolin-4-yl)amino]-2-methylphenol;8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of 5-[(7-chloroquinolin-4-yl)amino]-2-methylphenol;8-methyl-1,2,3,5,6,7-hexahydropyrrolizine (CID 143270906) is 5-[(7-chloroquinolin-4-yl)amino]-2-methylphenol;8-methyl-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for 5-[(7-chloroquinolin-4-yl)amino]-2-methylphenol;8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for 5-[(7-chloroquinolin-4-yl)amino]-2-methylphenol;8-methyl-1,2,3,5,6,7-hexahydropyrrolizine is CC12CCCN1CCC2.Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O.
What is the InChIKey of 5-[(7-chloroquinolin-4-yl)amino]-2-methylphenol;8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is NATJKFCSXHOUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O.C8H15N/c1-10-2-4-12(9-16(10)20)19-14-6-7-18-15-8-11(17)3-5-13(14)15;1-8-4-2-6-9(8)7-3-5-8/h2-9,20H,1H3,(H,18,19);2-7H2,1H3.
What are the key properties of 5-[(7-chloroquinolin-4-yl)amino]-2-methylphenol;8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?
5-[(7-chloroquinolin-4-yl)amino]-2-methylphenol;8-methyl-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 409.96 g/mol, XLogP of 6.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-chloroquinolin-4-yl)amino]-2-methylphenol;8-methyl-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 143270906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).