[6-chloro-7-methoxy-2-methyl-3-(2-methylphenyl)quinolin-4-yl]oxymethyl 3-(methylamino)propyl carbonate;hydrochloride

C24H28Cl2N2O5 — CID 166626858

IUPAC[6-chloro-7-methoxy-2-methyl-3-(2-methylphenyl)quinolin-4-yl]oxymethyl 3-(methylamino)propyl carbonate;hydrochloride
SMILESCNCCCOC(=O)OCOc1c(-c2ccccc2C)c(C)nc2cc(OC)c(Cl)cc12.Cl
InChIInChI=1S/C24H27ClN2O5.ClH/c1-15-8-5-6-9-17(15)22-16(2)27-20-13-21(29-4)19(25)12-18(20)23(22)31-14-32-24(28)30-11-7-10-26-3;/h5-6,8-9,12-13,26H,7,10-11,14H2,1-4H3;1H
InChIKeyAZWWTSUOSHRIAM-UHFFFAOYSA-N
MW495.40 g/mol
LogP5.70
Rot. Bonds9

About [6-chloro-7-methoxy-2-methyl-3-(2-methylphenyl)quinolin-4-yl]oxymethyl 3-(methylamino)propyl carbonate;hydrochloride

[6-chloro-7-methoxy-2-methyl-3-(2-methylphenyl)quinolin-4-yl]oxymethyl 3-(methylamino)propyl carbonate;hydrochloride (PubChem CID 166626858) has the molecular formula C24H28Cl2N2O5 and a molecular weight of 495.40 g/mol. Its IUPAC name is [6-chloro-7-methoxy-2-methyl-3-(2-methylphenyl)quinolin-4-yl]oxymethyl 3-(methylamino)propyl carbonate;hydrochloride.

Molecular Properties

Compound Name[6-chloro-7-methoxy-2-methyl-3-(2-methylphenyl)quinolin-4-yl]oxymethyl 3-(methylamino)propyl carbonate;hydrochloride
PubChem CID166626858
Molecular FormulaC24H28Cl2N2O5
Molecular Weight495.40 g/mol
Exact Mass494.14
IUPAC Name[6-chloro-7-methoxy-2-methyl-3-(2-methylphenyl)quinolin-4-yl]oxymethyl 3-(methylamino)propyl carbonate;hydrochloride
SMILESCNCCCOC(=O)OCOc1c(-c2ccccc2C)c(C)nc2cc(OC)c(Cl)cc12.Cl
InChIInChI=1S/C24H27ClN2O5.ClH/c1-15-8-5-6-9-17(15)22-16(2)27-20-13-21(29-4)19(25)12-18(20)23(22)31-14-32-24(28)30-11-7-10-26-3;/h5-6,8-9,12-13,26H,7,10-11,14H2,1-4H3;1H
InChIKeyAZWWTSUOSHRIAM-UHFFFAOYSA-N
XLogP5.70
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.40
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-7-methoxy-2-methyl-3-(2-methylphenyl)quinolin-4-yl]oxymethyl 3-(methylamino)propyl carbonate;hydrochloride?
The IUPAC name of [6-chloro-7-methoxy-2-methyl-3-(2-methylphenyl)quinolin-4-yl]oxymethyl 3-(methylamino)propyl carbonate;hydrochloride (CID 166626858) is [6-chloro-7-methoxy-2-methyl-3-(2-methylphenyl)quinolin-4-yl]oxymethyl 3-(methylamino)propyl carbonate;hydrochloride.
What is the SMILES notation for [6-chloro-7-methoxy-2-methyl-3-(2-methylphenyl)quinolin-4-yl]oxymethyl 3-(methylamino)propyl carbonate;hydrochloride?
The canonical SMILES for [6-chloro-7-methoxy-2-methyl-3-(2-methylphenyl)quinolin-4-yl]oxymethyl 3-(methylamino)propyl carbonate;hydrochloride is CNCCCOC(=O)OCOc1c(-c2ccccc2C)c(C)nc2cc(OC)c(Cl)cc12.Cl.
What is the InChIKey of [6-chloro-7-methoxy-2-methyl-3-(2-methylphenyl)quinolin-4-yl]oxymethyl 3-(methylamino)propyl carbonate;hydrochloride?
The InChIKey is AZWWTSUOSHRIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O5.ClH/c1-15-8-5-6-9-17(15)22-16(2)27-20-13-21(29-4)19(25)12-18(20)23(22)31-14-32-24(28)30-11-7-10-26-3;/h5-6,8-9,12-13,26H,7,10-11,14H2,1-4H3;1H.
What are the key properties of [6-chloro-7-methoxy-2-methyl-3-(2-methylphenyl)quinolin-4-yl]oxymethyl 3-(methylamino)propyl carbonate;hydrochloride?
[6-chloro-7-methoxy-2-methyl-3-(2-methylphenyl)quinolin-4-yl]oxymethyl 3-(methylamino)propyl carbonate;hydrochloride has a molecular weight of 495.40 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-7-methoxy-2-methyl-3-(2-methylphenyl)quinolin-4-yl]oxymethyl 3-(methylamino)propyl carbonate;hydrochloride is sourced from PubChem (CID 166626858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).