6-butyl-N-[1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide

C39H50N4O4S — CID 71084745

IUPAC6-butyl-N-[1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
SMILESCCCCc1ccc2nc(-c3ccc(OC)cc3)cc(C(=O)NC(CSCc3ccc(OC)cc3)C(=O)NCC(C)(C)CN(C)C)c2c1
InChIInChI=1S/C39H50N4O4S/c1-8-9-10-27-13-20-34-32(21-27)33(22-35(41-34)29-14-18-31(47-7)19-15-29)37(44)42-36(38(45)40-25-39(2,3)26-43(4)5)24-48-23-28-11-16-30(46-6)17-12-28/h11-22,36H,8-10,23-26H2,1-7H3,(H,40,45)(H,42,44)
InChIKeyJSDRCSJNNWATOT-UHFFFAOYSA-N
MW670.92 g/mol
LogP7.00
Rot. Bonds17

About 6-butyl-N-[1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide

6-butyl-N-[1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide (PubChem CID 71084745) has the molecular formula C39H50N4O4S and a molecular weight of 670.92 g/mol. Its IUPAC name is 6-butyl-N-[1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name6-butyl-N-[1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
PubChem CID71084745
Molecular FormulaC39H50N4O4S
Molecular Weight670.92 g/mol
Exact Mass670.36
IUPAC Name6-butyl-N-[1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
SMILESCCCCc1ccc2nc(-c3ccc(OC)cc3)cc(C(=O)NC(CSCc3ccc(OC)cc3)C(=O)NCC(C)(C)CN(C)C)c2c1
InChIInChI=1S/C39H50N4O4S/c1-8-9-10-27-13-20-34-32(21-27)33(22-35(41-34)29-14-18-31(47-7)19-15-29)37(44)42-36(38(45)40-25-39(2,3)26-43(4)5)24-48-23-28-11-16-30(46-6)17-12-28/h11-22,36H,8-10,23-26H2,1-7H3,(H,40,45)(H,42,44)
InChIKeyJSDRCSJNNWATOT-UHFFFAOYSA-N
XLogP7.00
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.92
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-butyl-N-[1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide with MolForge

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Related Compounds

benzyl N-[4-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-5-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopentyl]carbamate
CID 71084735
benzyl N-[5-[[6-butyl-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-6-[3-(4-methylpiperazin-1-yl)propylamino]-6-oxohexyl]carbamate
CID 71084739
N-[(2S)-3-[(4-methylphenyl)methylsulfanyl]-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]propan-2-yl]-2-phenylquinoline-4-carboxamide
CID 118705843
6-butyl-2-(4-methylphenyl)quinoline-4-carboxylic acid
CID 3996403
2-(4-methoxyphenyl)-6-methyl-N-pentylquinoline-4-carboxamide
CID 42749978
6-butyl-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid
CID 5129375
N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 55332232
2-(4-butoxyphenyl)-N-[1-(4-methoxyphenyl)ethyl]quinoline-4-carboxamide
CID 3274863
2-(4-methoxyphenyl)-N-[(2R)-2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]propyl]quinoline-4-carboxamide
CID 2165480
2-(4-methoxyphenyl)-N-[4-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]butyl]quinoline-4-carboxamide
CID 3631336
N-[2,2-dimethyl-3-[[2-(4-phenylphenyl)quinoline-4-carbonyl]amino]propyl]-2-(4-phenylphenyl)quinoline-4-carboxamide
CID 4057293
N-[(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxo-1-(2-phenylpropan-2-ylamino)propan-2-yl]benzamide
CID 14696315

Frequently Asked Questions

What is the IUPAC name of 6-butyl-N-[1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of 6-butyl-N-[1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide (CID 71084745) is 6-butyl-N-[1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for 6-butyl-N-[1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for 6-butyl-N-[1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide is CCCCc1ccc2nc(-c3ccc(OC)cc3)cc(C(=O)NC(CSCc3ccc(OC)cc3)C(=O)NCC(C)(C)CN(C)C)c2c1.
What is the InChIKey of 6-butyl-N-[1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?
The InChIKey is JSDRCSJNNWATOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N4O4S/c1-8-9-10-27-13-20-34-32(21-27)33(22-35(41-34)29-14-18-31(47-7)19-15-29)37(44)42-36(38(45)40-25-39(2,3)26-43(4)5)24-48-23-28-11-16-30(46-6)17-12-28/h11-22,36H,8-10,23-26H2,1-7H3,(H,40,45)(H,42,44).
What are the key properties of 6-butyl-N-[1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide?
6-butyl-N-[1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide has a molecular weight of 670.92 g/mol, XLogP of 7.00, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-N-[1-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 71084745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).