[4-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-methoxyphenyl)quinolin-4-yl]methanone

C40H36N4O4 — CID 4605822

IUPAC[4-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-methoxyphenyl)quinolin-4-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CC(C)N(C(=O)c4cc(-c5ccc(OC)cc5)nc5ccccc45)CC3C)c3ccccc3n2)cc1
InChIInChI=1S/C40H36N4O4/c1-25-23-44(40(46)34-22-38(28-15-19-30(48-4)20-16-28)42-36-12-8-6-10-32(34)36)26(2)24-43(25)39(45)33-21-37(27-13-17-29(47-3)18-14-27)41-35-11-7-5-9-31(33)35/h5-22,25-26H,23-24H2,1-4H3
InChIKeyIRTQJLDYPLFTCS-UHFFFAOYSA-N
MW636.75 g/mol
LogP7.51
Rot. Bonds6

About [4-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-methoxyphenyl)quinolin-4-yl]methanone

[4-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-methoxyphenyl)quinolin-4-yl]methanone (PubChem CID 4605822) has the molecular formula C40H36N4O4 and a molecular weight of 636.75 g/mol. Its IUPAC name is [4-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-methoxyphenyl)quinolin-4-yl]methanone.

Molecular Properties

Compound Name[4-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-methoxyphenyl)quinolin-4-yl]methanone
PubChem CID4605822
Molecular FormulaC40H36N4O4
Molecular Weight636.75 g/mol
Exact Mass636.27
IUPAC Name[4-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-methoxyphenyl)quinolin-4-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CC(C)N(C(=O)c4cc(-c5ccc(OC)cc5)nc5ccccc45)CC3C)c3ccccc3n2)cc1
InChIInChI=1S/C40H36N4O4/c1-25-23-44(40(46)34-22-38(28-15-19-30(48-4)20-16-28)42-36-12-8-6-10-32(34)36)26(2)24-43(25)39(45)33-21-37(27-13-17-29(47-3)18-14-27)41-35-11-7-5-9-31(33)35/h5-22,25-26H,23-24H2,1-4H3
InChIKeyIRTQJLDYPLFTCS-UHFFFAOYSA-N
XLogP7.51
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.75
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[2-(4-ethoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-ethoxyphenyl)quinolin-4-yl]methanone
CID 3504538
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[2-(4-methoxyphenyl)quinolin-4-yl]methanone
CID 7693946
[2-(4-methoxyphenyl)quinolin-4-yl]-pyrazol-1-ylmethanone
CID 2168689
4-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46620730
(4-benzhydrylpiperazin-1-yl)-[2-(4-methoxyphenyl)quinolin-4-yl]methanone
CID 4273485
[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 1022755
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 7395353
[2-(4-methoxyphenyl)quinolin-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396458
[2-(4-methoxyphenyl)quinolin-4-yl]-[(2R)-2-(5-methylfuran-2-yl)morpholin-4-yl]methanone
CID 97071310
1,4-diazepan-1-yl-[2-(4-methoxyphenyl)quinolin-4-yl]methanone;dihydrochloride
CID 119415935
(4-hydroxyphenyl)-[1-[2-(4-methoxyphenyl)quinoline-4-carbonyl]piperidin-4-yl]methanone
CID 24615482
[2-(4-bromophenyl)quinolin-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 4198467

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-methoxyphenyl)quinolin-4-yl]methanone?
The IUPAC name of [4-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-methoxyphenyl)quinolin-4-yl]methanone (CID 4605822) is [4-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-methoxyphenyl)quinolin-4-yl]methanone.
What is the SMILES notation for [4-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-methoxyphenyl)quinolin-4-yl]methanone?
The canonical SMILES for [4-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-methoxyphenyl)quinolin-4-yl]methanone is COc1ccc(-c2cc(C(=O)N3CC(C)N(C(=O)c4cc(-c5ccc(OC)cc5)nc5ccccc45)CC3C)c3ccccc3n2)cc1.
What is the InChIKey of [4-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-methoxyphenyl)quinolin-4-yl]methanone?
The InChIKey is IRTQJLDYPLFTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N4O4/c1-25-23-44(40(46)34-22-38(28-15-19-30(48-4)20-16-28)42-36-12-8-6-10-32(34)36)26(2)24-43(25)39(45)33-21-37(27-13-17-29(47-3)18-14-27)41-35-11-7-5-9-31(33)35/h5-22,25-26H,23-24H2,1-4H3.
What are the key properties of [4-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-methoxyphenyl)quinolin-4-yl]methanone?
[4-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-methoxyphenyl)quinolin-4-yl]methanone has a molecular weight of 636.75 g/mol, XLogP of 7.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-methoxyphenyl)quinolin-4-yl]methanone is sourced from PubChem (CID 4605822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).