6-[3-[6-hydroxyhexyl(methyl)carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide

C32H36N4O4S — CID 123169068

IUPAC6-[3-[6-hydroxyhexyl(methyl)carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(Sc4cccc(C(=O)N(C)CCCCCCO)c4)cc23)c1
InChIInChI=1S/C32H36N4O4S/c1-21-16-26(41-25-13-8-10-22(17-25)32(39)36(2)14-6-4-5-7-15-37)19-27-29(21)34-20-28(31(33)38)30(27)35-23-11-9-12-24(18-23)40-3/h8-13,16-20,37H,4-7,14-15H2,1-3H3,(H2,33,38)(H,34,35)
InChIKeyAVRVPERGWCEUSJ-UHFFFAOYSA-N
MW572.73 g/mol
LogP6.17
Rot. Bonds13

About 6-[3-[6-hydroxyhexyl(methyl)carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide

6-[3-[6-hydroxyhexyl(methyl)carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (PubChem CID 123169068) has the molecular formula C32H36N4O4S and a molecular weight of 572.73 g/mol. Its IUPAC name is 6-[3-[6-hydroxyhexyl(methyl)carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.

Molecular Properties

Compound Name6-[3-[6-hydroxyhexyl(methyl)carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
PubChem CID123169068
Molecular FormulaC32H36N4O4S
Molecular Weight572.73 g/mol
Exact Mass572.25
IUPAC Name6-[3-[6-hydroxyhexyl(methyl)carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
SMILESCOc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(Sc4cccc(C(=O)N(C)CCCCCCO)c4)cc23)c1
InChIInChI=1S/C32H36N4O4S/c1-21-16-26(41-25-13-8-10-22(17-25)32(39)36(2)14-6-4-5-7-15-37)19-27-29(21)34-20-28(31(33)38)30(27)35-23-11-9-12-24(18-23)40-3/h8-13,16-20,37H,4-7,14-15H2,1-3H3,(H2,33,38)(H,34,35)
InChIKeyAVRVPERGWCEUSJ-UHFFFAOYSA-N
XLogP6.17
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.73
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[3-[6-hydroxyhexyl(methyl)carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide with MolForge

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Related Compounds

4-(3-methoxyanilino)-8-methyl-6-[3-(methylaminomethyl)phenyl]sulfanylquinoline-3-carboxamide
CID 123709132
6-[4-[4-(5-hydroxypentyl)phenyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 66988945
6-[[5-(dimethylcarbamoyl)-3-pyridinyl]sulfinyl]-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide;hydrochloride
CID 67423812
6-[3-(dimethylcarbamoyl)phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 71576691
6-[3-[[4-[4-(6-bromohexoxy)butyl]phenyl]-methylcarbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 66988130
6-(2-acetamidoethylsulfonyl)-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 11363067
6-[3-[[3-(3-hydroxypropyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 70668221
4-(3-methoxyanilino)-6-(4-methoxyphenyl)sulfonyl-8-methylquinoline-3-carboxamide
CID 11225327
4-(3-methoxyanilino)-8-methyl-6-[3-(methylcarbamoyl)phenyl]sulfonylquinoline-3-carboxamide
CID 91970465
6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl N-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylphenyl]methyl]carbamate
CID 123309456
8-(dimethylsulfamoyl)-4-(3-methoxyanilino)quinoline-3-carboxamide
CID 69119423
6-[3-[[3-(5-hydroxypent-1-ynyl)phenyl]carbamoyl]phenyl]sulfonyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide
CID 66988354

Frequently Asked Questions

What is the IUPAC name of 6-[3-[6-hydroxyhexyl(methyl)carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?
The IUPAC name of 6-[3-[6-hydroxyhexyl(methyl)carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide (CID 123169068) is 6-[3-[6-hydroxyhexyl(methyl)carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide.
What is the SMILES notation for 6-[3-[6-hydroxyhexyl(methyl)carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?
The canonical SMILES for 6-[3-[6-hydroxyhexyl(methyl)carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(Sc4cccc(C(=O)N(C)CCCCCCO)c4)cc23)c1.
What is the InChIKey of 6-[3-[6-hydroxyhexyl(methyl)carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?
The InChIKey is AVRVPERGWCEUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4S/c1-21-16-26(41-25-13-8-10-22(17-25)32(39)36(2)14-6-4-5-7-15-37)19-27-29(21)34-20-28(31(33)38)30(27)35-23-11-9-12-24(18-23)40-3/h8-13,16-20,37H,4-7,14-15H2,1-3H3,(H2,33,38)(H,34,35).
What are the key properties of 6-[3-[6-hydroxyhexyl(methyl)carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide?
6-[3-[6-hydroxyhexyl(methyl)carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide has a molecular weight of 572.73 g/mol, XLogP of 6.17, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[6-hydroxyhexyl(methyl)carbamoyl]phenyl]sulfanyl-4-(3-methoxyanilino)-8-methylquinoline-3-carboxamide is sourced from PubChem (CID 123169068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).