[4-[2-(2-methylphenyl)quinoline-4-carbonyl]-1,4-diazepan-1-yl]-[2-(2-methylphenyl)quinolin-4-yl]methanone

C39H34N4O2 — CID 3532742

IUPAC[4-[2-(2-methylphenyl)quinoline-4-carbonyl]-1,4-diazepan-1-yl]-[2-(2-methylphenyl)quinolin-4-yl]methanone
SMILESCc1ccccc1-c1cc(C(=O)N2CCCN(C(=O)c3cc(-c4ccccc4C)nc4ccccc34)CC2)c2ccccc2n1
InChIInChI=1S/C39H34N4O2/c1-26-12-3-5-14-28(26)36-24-32(30-16-7-9-18-34(30)40-36)38(44)42-20-11-21-43(23-22-42)39(45)33-25-37(29-15-6-4-13-27(29)2)41-35-19-10-8-17-31(33)35/h3-10,12-19,24-25H,11,20-23H2,1-2H3
InChIKeyFVKAVENERVQTQS-UHFFFAOYSA-N
MW590.73 g/mol
LogP7.72
Rot. Bonds4

About [4-[2-(2-methylphenyl)quinoline-4-carbonyl]-1,4-diazepan-1-yl]-[2-(2-methylphenyl)quinolin-4-yl]methanone

[4-[2-(2-methylphenyl)quinoline-4-carbonyl]-1,4-diazepan-1-yl]-[2-(2-methylphenyl)quinolin-4-yl]methanone (PubChem CID 3532742) has the molecular formula C39H34N4O2 and a molecular weight of 590.73 g/mol. Its IUPAC name is [4-[2-(2-methylphenyl)quinoline-4-carbonyl]-1,4-diazepan-1-yl]-[2-(2-methylphenyl)quinolin-4-yl]methanone.

Molecular Properties

Compound Name[4-[2-(2-methylphenyl)quinoline-4-carbonyl]-1,4-diazepan-1-yl]-[2-(2-methylphenyl)quinolin-4-yl]methanone
PubChem CID3532742
Molecular FormulaC39H34N4O2
Molecular Weight590.73 g/mol
Exact Mass590.27
IUPAC Name[4-[2-(2-methylphenyl)quinoline-4-carbonyl]-1,4-diazepan-1-yl]-[2-(2-methylphenyl)quinolin-4-yl]methanone
SMILESCc1ccccc1-c1cc(C(=O)N2CCCN(C(=O)c3cc(-c4ccccc4C)nc4ccccc34)CC2)c2ccccc2n1
InChIInChI=1S/C39H34N4O2/c1-26-12-3-5-14-28(26)36-24-32(30-16-7-9-18-34(30)40-36)38(44)42-20-11-21-43(23-22-42)39(45)33-25-37(29-15-6-4-13-27(29)2)41-35-19-10-8-17-31(33)35/h3-10,12-19,24-25H,11,20-23H2,1-2H3
InChIKeyFVKAVENERVQTQS-UHFFFAOYSA-N
XLogP7.72
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[2-(2-methylphenyl)quinoline-4-carbonyl]-1,4-diazepan-1-yl]-[2-(2-methylphenyl)quinolin-4-yl]methanone with MolForge

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Related Compounds

[(2R,6S)-2,6-dimethylpiperidin-1-yl]-[2-(2-methylphenyl)quinolin-4-yl]methanone
CID 1220326
[2-(2,5-dimethylphenyl)quinolin-4-yl]-morpholin-4-ylmethanone
CID 899152
1-[4-[2-(4-methylphenyl)quinoline-4-carbonyl]piperazin-1-yl]ethanone
CID 2344841
[2-(3-methylphenyl)quinolin-4-yl]-piperidin-1-ylmethanone
CID 3533983
[2-(2,4-dimethylphenyl)quinolin-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119560497
(4-aminopiperidin-1-yl)-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone;dihydrochloride
CID 119373566
azetidin-1-yl-[2-(4-bromophenyl)quinolin-4-yl]methanone
CID 7677683
[2-(2-chlorophenyl)quinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 1023295
(3-methylphenyl)-[4-(2-pyridin-4-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 38462791
(4-methyl-1,4-diazepan-1-yl)-[6-(2-methylphenyl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]methanone
CID 78835832
[2-(2,4-dimethylphenyl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6267807
piperidin-1-yl-(2-pyridin-2-ylquinolin-4-yl)methanone
CID 13336341

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-methylphenyl)quinoline-4-carbonyl]-1,4-diazepan-1-yl]-[2-(2-methylphenyl)quinolin-4-yl]methanone?
The IUPAC name of [4-[2-(2-methylphenyl)quinoline-4-carbonyl]-1,4-diazepan-1-yl]-[2-(2-methylphenyl)quinolin-4-yl]methanone (CID 3532742) is [4-[2-(2-methylphenyl)quinoline-4-carbonyl]-1,4-diazepan-1-yl]-[2-(2-methylphenyl)quinolin-4-yl]methanone.
What is the SMILES notation for [4-[2-(2-methylphenyl)quinoline-4-carbonyl]-1,4-diazepan-1-yl]-[2-(2-methylphenyl)quinolin-4-yl]methanone?
The canonical SMILES for [4-[2-(2-methylphenyl)quinoline-4-carbonyl]-1,4-diazepan-1-yl]-[2-(2-methylphenyl)quinolin-4-yl]methanone is Cc1ccccc1-c1cc(C(=O)N2CCCN(C(=O)c3cc(-c4ccccc4C)nc4ccccc34)CC2)c2ccccc2n1.
What is the InChIKey of [4-[2-(2-methylphenyl)quinoline-4-carbonyl]-1,4-diazepan-1-yl]-[2-(2-methylphenyl)quinolin-4-yl]methanone?
The InChIKey is FVKAVENERVQTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N4O2/c1-26-12-3-5-14-28(26)36-24-32(30-16-7-9-18-34(30)40-36)38(44)42-20-11-21-43(23-22-42)39(45)33-25-37(29-15-6-4-13-27(29)2)41-35-19-10-8-17-31(33)35/h3-10,12-19,24-25H,11,20-23H2,1-2H3.
What are the key properties of [4-[2-(2-methylphenyl)quinoline-4-carbonyl]-1,4-diazepan-1-yl]-[2-(2-methylphenyl)quinolin-4-yl]methanone?
[4-[2-(2-methylphenyl)quinoline-4-carbonyl]-1,4-diazepan-1-yl]-[2-(2-methylphenyl)quinolin-4-yl]methanone has a molecular weight of 590.73 g/mol, XLogP of 7.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-methylphenyl)quinoline-4-carbonyl]-1,4-diazepan-1-yl]-[2-(2-methylphenyl)quinolin-4-yl]methanone is sourced from PubChem (CID 3532742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).