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

C42H40N4O4 — CID 3504538

IUPAC[4-[2-(4-ethoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-ethoxyphenyl)quinolin-4-yl]methanone
SMILESCCOc1ccc(-c2cc(C(=O)N3CC(C)N(C(=O)c4cc(-c5ccc(OCC)cc5)nc5ccccc45)CC3C)c3ccccc3n2)cc1
InChIInChI=1S/C42H40N4O4/c1-5-49-31-19-15-29(16-20-31)39-23-35(33-11-7-9-13-37(33)43-39)41(47)45-25-28(4)46(26-27(45)3)42(48)36-24-40(44-38-14-10-8-12-34(36)38)30-17-21-32(22-18-30)50-6-2/h7-24,27-28H,5-6,25-26H2,1-4H3
InChIKeyRHGYEIZVFMXHLM-UHFFFAOYSA-N
MW664.81 g/mol
LogP8.29
Rot. Bonds8

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

[4-[2-(4-ethoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-ethoxyphenyl)quinolin-4-yl]methanone (PubChem CID 3504538) has the molecular formula C42H40N4O4 and a molecular weight of 664.81 g/mol. Its IUPAC name is [4-[2-(4-ethoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-ethoxyphenyl)quinolin-4-yl]methanone.

Molecular Properties

Compound Name[4-[2-(4-ethoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-ethoxyphenyl)quinolin-4-yl]methanone
PubChem CID3504538
Molecular FormulaC42H40N4O4
Molecular Weight664.81 g/mol
Exact Mass664.30
IUPAC Name[4-[2-(4-ethoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-ethoxyphenyl)quinolin-4-yl]methanone
SMILESCCOc1ccc(-c2cc(C(=O)N3CC(C)N(C(=O)c4cc(-c5ccc(OCC)cc5)nc5ccccc45)CC3C)c3ccccc3n2)cc1
InChIInChI=1S/C42H40N4O4/c1-5-49-31-19-15-29(16-20-31)39-23-35(33-11-7-9-13-37(33)43-39)41(47)45-25-28(4)46(26-27(45)3)42(48)36-24-40(44-38-14-10-8-12-34(36)38)30-17-21-32(22-18-30)50-6-2/h7-24,27-28H,5-6,25-26H2,1-4H3
InChIKeyRHGYEIZVFMXHLM-UHFFFAOYSA-N
XLogP8.29
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.81
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[2-(4-methoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-methoxyphenyl)quinolin-4-yl]methanone
CID 4605822
(3,5-dimethylpiperidin-1-yl)-[2-(3-ethoxyphenyl)quinolin-4-yl]methanone
CID 2887233
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-[2-(3-ethoxyphenyl)quinolin-4-yl]methanone
CID 1223536
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[2-(4-methoxyphenyl)quinolin-4-yl]methanone
CID 7693946
N-(2,6-diethylphenyl)-2-(4-ethoxyphenyl)quinoline-4-carboxamide
CID 3426683
6-ethoxy-2-(4-ethoxyphenyl)quinoline-4-carboxylic acid
CID 3511446
2-(4-ethoxyphenyl)-N-[2-(4-methoxyphenoxy)ethyl]quinoline-4-carboxamide
CID 46098671
N-(2,6-dichlorophenyl)-2-(4-ethoxyphenyl)quinoline-4-carboxamide
CID 4278019
2-(4-chlorophenyl)-N-(4-ethoxyphenyl)quinoline-4-carboxamide
CID 3128623
[2-(4-butoxyphenyl)quinolin-4-yl]-pyrazol-1-ylmethanone
CID 4684967
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide
CID 92773019
[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-ethoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-ethoxyphenyl)quinolin-4-yl]methanone?
The IUPAC name of [4-[2-(4-ethoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-ethoxyphenyl)quinolin-4-yl]methanone (CID 3504538) is [4-[2-(4-ethoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-ethoxyphenyl)quinolin-4-yl]methanone.
What is the SMILES notation for [4-[2-(4-ethoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-ethoxyphenyl)quinolin-4-yl]methanone?
The canonical SMILES for [4-[2-(4-ethoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-ethoxyphenyl)quinolin-4-yl]methanone is CCOc1ccc(-c2cc(C(=O)N3CC(C)N(C(=O)c4cc(-c5ccc(OCC)cc5)nc5ccccc45)CC3C)c3ccccc3n2)cc1.
What is the InChIKey of [4-[2-(4-ethoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-ethoxyphenyl)quinolin-4-yl]methanone?
The InChIKey is RHGYEIZVFMXHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N4O4/c1-5-49-31-19-15-29(16-20-31)39-23-35(33-11-7-9-13-37(33)43-39)41(47)45-25-28(4)46(26-27(45)3)42(48)36-24-40(44-38-14-10-8-12-34(36)38)30-17-21-32(22-18-30)50-6-2/h7-24,27-28H,5-6,25-26H2,1-4H3.
What are the key properties of [4-[2-(4-ethoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-ethoxyphenyl)quinolin-4-yl]methanone?
[4-[2-(4-ethoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-ethoxyphenyl)quinolin-4-yl]methanone has a molecular weight of 664.81 g/mol, XLogP of 8.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-ethoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-ethoxyphenyl)quinolin-4-yl]methanone is sourced from PubChem (CID 3504538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).