[3-methoxy-4-[4-[(2-methoxyanilino)methyl]-2,2-dimethyl-1H-quinolin-6-yl]phenyl] cyclopropanesulfonate

C29H32N2O5S — CID 24882823

IUPAC[3-methoxy-4-[4-[(2-methoxyanilino)methyl]-2,2-dimethyl-1H-quinolin-6-yl]phenyl] cyclopropanesulfonate
SMILESCOc1ccccc1NCC1=CC(C)(C)Nc2ccc(-c3ccc(OS(=O)(=O)C4CC4)cc3OC)cc21
InChIInChI=1S/C29H32N2O5S/c1-29(2)17-20(18-30-26-7-5-6-8-27(26)34-3)24-15-19(9-14-25(24)31-29)23-13-10-21(16-28(23)35-4)36-37(32,33)22-11-12-22/h5-10,13-17,22,30-31H,11-12,18H2,1-4H3
InChIKeyWEZORTWDBBQJAU-UHFFFAOYSA-N
MW520.65 g/mol
LogP5.94
Rot. Bonds9

About [3-methoxy-4-[4-[(2-methoxyanilino)methyl]-2,2-dimethyl-1H-quinolin-6-yl]phenyl] cyclopropanesulfonate

[3-methoxy-4-[4-[(2-methoxyanilino)methyl]-2,2-dimethyl-1H-quinolin-6-yl]phenyl] cyclopropanesulfonate (PubChem CID 24882823) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is [3-methoxy-4-[4-[(2-methoxyanilino)methyl]-2,2-dimethyl-1H-quinolin-6-yl]phenyl] cyclopropanesulfonate.

Molecular Properties

Compound Name[3-methoxy-4-[4-[(2-methoxyanilino)methyl]-2,2-dimethyl-1H-quinolin-6-yl]phenyl] cyclopropanesulfonate
PubChem CID24882823
Molecular FormulaC29H32N2O5S
Molecular Weight520.65 g/mol
Exact Mass520.20
IUPAC Name[3-methoxy-4-[4-[(2-methoxyanilino)methyl]-2,2-dimethyl-1H-quinolin-6-yl]phenyl] cyclopropanesulfonate
SMILESCOc1ccccc1NCC1=CC(C)(C)Nc2ccc(-c3ccc(OS(=O)(=O)C4CC4)cc3OC)cc21
InChIInChI=1S/C29H32N2O5S/c1-29(2)17-20(18-30-26-7-5-6-8-27(26)34-3)24-15-19(9-14-25(24)31-29)23-13-10-21(16-28(23)35-4)36-37(32,33)22-11-12-22/h5-10,13-17,22,30-31H,11-12,18H2,1-4H3
InChIKeyWEZORTWDBBQJAU-UHFFFAOYSA-N
XLogP5.94
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-methoxy-4-[4-[(2-methoxyanilino)methyl]-2,2-dimethyl-1H-quinolin-6-yl]phenyl] cyclopropanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] propane-1-sulfonate
CID 44514158
[3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] cyclopentanesulfonate
CID 88944445
6-(2-methoxyphenyl)-2,2-dimethyl-4-(prop-2-enoxymethyl)-1H-quinoline
CID 10314903
[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] morpholine-4-carboxylate
CID 44514725
[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-fluorobenzoate
CID 44513173
N-[2-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]ethyl]prop-2-en-1-amine
CID 10247176
[6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate
CID 88944427
4-[(3,5-dichlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
CID 10479191
6-(2-methoxyphenyl)-2,2-dimethyl-4-[2-(1-phenylethoxy)ethyl]-1H-quinoline
CID 10387054
6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline
CID 10343495
(E)-3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoic acid
CID 22566514
4-(1-methoxyethyl)-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
CID 23648072

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[4-[(2-methoxyanilino)methyl]-2,2-dimethyl-1H-quinolin-6-yl]phenyl] cyclopropanesulfonate?
The IUPAC name of [3-methoxy-4-[4-[(2-methoxyanilino)methyl]-2,2-dimethyl-1H-quinolin-6-yl]phenyl] cyclopropanesulfonate (CID 24882823) is [3-methoxy-4-[4-[(2-methoxyanilino)methyl]-2,2-dimethyl-1H-quinolin-6-yl]phenyl] cyclopropanesulfonate.
What is the SMILES notation for [3-methoxy-4-[4-[(2-methoxyanilino)methyl]-2,2-dimethyl-1H-quinolin-6-yl]phenyl] cyclopropanesulfonate?
The canonical SMILES for [3-methoxy-4-[4-[(2-methoxyanilino)methyl]-2,2-dimethyl-1H-quinolin-6-yl]phenyl] cyclopropanesulfonate is COc1ccccc1NCC1=CC(C)(C)Nc2ccc(-c3ccc(OS(=O)(=O)C4CC4)cc3OC)cc21.
What is the InChIKey of [3-methoxy-4-[4-[(2-methoxyanilino)methyl]-2,2-dimethyl-1H-quinolin-6-yl]phenyl] cyclopropanesulfonate?
The InChIKey is WEZORTWDBBQJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-29(2)17-20(18-30-26-7-5-6-8-27(26)34-3)24-15-19(9-14-25(24)31-29)23-13-10-21(16-28(23)35-4)36-37(32,33)22-11-12-22/h5-10,13-17,22,30-31H,11-12,18H2,1-4H3.
What are the key properties of [3-methoxy-4-[4-[(2-methoxyanilino)methyl]-2,2-dimethyl-1H-quinolin-6-yl]phenyl] cyclopropanesulfonate?
[3-methoxy-4-[4-[(2-methoxyanilino)methyl]-2,2-dimethyl-1H-quinolin-6-yl]phenyl] cyclopropanesulfonate has a molecular weight of 520.65 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[4-[(2-methoxyanilino)methyl]-2,2-dimethyl-1H-quinolin-6-yl]phenyl] cyclopropanesulfonate is sourced from PubChem (CID 24882823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).