1-[6-(2-methylpropyl)-3-pyridinyl]-2-[2-methyl-5-[3-(4-quinolin-4-ylphenyl)azetidine-1-carbonyl]phenyl]ethanone

C37H35N3O2 — CID 157181192

IUPAC1-[6-(2-methylpropyl)-3-pyridinyl]-2-[2-methyl-5-[3-(4-quinolin-4-ylphenyl)azetidine-1-carbonyl]phenyl]ethanone
SMILESCc1ccc(C(=O)N2CC(c3ccc(-c4ccnc5ccccc45)cc3)C2)cc1CC(=O)c1ccc(CC(C)C)nc1
InChIInChI=1S/C37H35N3O2/c1-24(2)18-32-15-14-29(21-39-32)36(41)20-30-19-28(9-8-25(30)3)37(42)40-22-31(23-40)26-10-12-27(13-11-26)33-16-17-38-35-7-5-4-6-34(33)35/h4-17,19,21,24,31H,18,20,22-23H2,1-3H3
InChIKeyAOOVVMRKICNDSE-UHFFFAOYSA-N
MW553.71 g/mol
LogP7.47
Rot. Bonds8

About 1-[6-(2-methylpropyl)-3-pyridinyl]-2-[2-methyl-5-[3-(4-quinolin-4-ylphenyl)azetidine-1-carbonyl]phenyl]ethanone

1-[6-(2-methylpropyl)-3-pyridinyl]-2-[2-methyl-5-[3-(4-quinolin-4-ylphenyl)azetidine-1-carbonyl]phenyl]ethanone (PubChem CID 157181192) has the molecular formula C37H35N3O2 and a molecular weight of 553.71 g/mol. Its IUPAC name is 1-[6-(2-methylpropyl)-3-pyridinyl]-2-[2-methyl-5-[3-(4-quinolin-4-ylphenyl)azetidine-1-carbonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[6-(2-methylpropyl)-3-pyridinyl]-2-[2-methyl-5-[3-(4-quinolin-4-ylphenyl)azetidine-1-carbonyl]phenyl]ethanone
PubChem CID157181192
Molecular FormulaC37H35N3O2
Molecular Weight553.71 g/mol
Exact Mass553.27
IUPAC Name1-[6-(2-methylpropyl)-3-pyridinyl]-2-[2-methyl-5-[3-(4-quinolin-4-ylphenyl)azetidine-1-carbonyl]phenyl]ethanone
SMILESCc1ccc(C(=O)N2CC(c3ccc(-c4ccnc5ccccc45)cc3)C2)cc1CC(=O)c1ccc(CC(C)C)nc1
InChIInChI=1S/C37H35N3O2/c1-24(2)18-32-15-14-29(21-39-32)36(41)20-30-19-28(9-8-25(30)3)37(42)40-22-31(23-40)26-10-12-27(13-11-26)33-16-17-38-35-7-5-4-6-34(33)35/h4-17,19,21,24,31H,18,20,22-23H2,1-3H3
InChIKeyAOOVVMRKICNDSE-UHFFFAOYSA-N
XLogP7.47
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[6-(2-methylpropyl)-3-pyridinyl]-2-[2-methyl-5-[3-(4-quinolin-4-ylphenyl)azetidine-1-carbonyl]phenyl]ethanone with MolForge

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Related Compounds

1-(4-methoxyphenyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone
CID 160520409
2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-[2-(2-methylpropyl)pyrimidin-5-yl]ethanone
CID 147020163
1-(3-chloro-4-pyridinyl)-2-[2-methyl-5-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidine-1-carbonyl]phenyl]ethanone
CID 158076130
N-[2-methyl-5-[4-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-6-(2-methylpropyl)pyridine-3-carboxamide
CID 159153204
1-(2-chloropyrimidin-5-yl)-2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]ethanone
CID 159907912
4-[1-[3-[(5-butanoyl-2-pyridinyl)methyl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 159982775
N-[5-[4-(4-cyanophenyl)azepane-1-carbonyl]-2-methylphenyl]-6-(2-methylpropyl)pyridine-3-carboxamide
CID 148998504
[3-[2-(2-hydroxyethyl)-5-methyl-1H-imidazol-4-yl]-4-methylphenyl]-[3-(4-methylphenyl)azetidin-1-yl]methanone
CID 123580904
1-(2-methyl-4-quinolin-4-ylphenyl)ethanone
CID 142581738
N-[5-[4-(1,3-benzothiazol-6-yl)piperidine-1-carbonyl]-2-methylphenyl]-6-(2-methylpropyl)pyridine-3-carboxamide
CID 158708271
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 135098041
4-[6-(pyrrolidine-1-carbonyl)quinolin-4-yl]benzoic acid
CID 142527633

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-methylpropyl)-3-pyridinyl]-2-[2-methyl-5-[3-(4-quinolin-4-ylphenyl)azetidine-1-carbonyl]phenyl]ethanone?
The IUPAC name of 1-[6-(2-methylpropyl)-3-pyridinyl]-2-[2-methyl-5-[3-(4-quinolin-4-ylphenyl)azetidine-1-carbonyl]phenyl]ethanone (CID 157181192) is 1-[6-(2-methylpropyl)-3-pyridinyl]-2-[2-methyl-5-[3-(4-quinolin-4-ylphenyl)azetidine-1-carbonyl]phenyl]ethanone.
What is the SMILES notation for 1-[6-(2-methylpropyl)-3-pyridinyl]-2-[2-methyl-5-[3-(4-quinolin-4-ylphenyl)azetidine-1-carbonyl]phenyl]ethanone?
The canonical SMILES for 1-[6-(2-methylpropyl)-3-pyridinyl]-2-[2-methyl-5-[3-(4-quinolin-4-ylphenyl)azetidine-1-carbonyl]phenyl]ethanone is Cc1ccc(C(=O)N2CC(c3ccc(-c4ccnc5ccccc45)cc3)C2)cc1CC(=O)c1ccc(CC(C)C)nc1.
What is the InChIKey of 1-[6-(2-methylpropyl)-3-pyridinyl]-2-[2-methyl-5-[3-(4-quinolin-4-ylphenyl)azetidine-1-carbonyl]phenyl]ethanone?
The InChIKey is AOOVVMRKICNDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N3O2/c1-24(2)18-32-15-14-29(21-39-32)36(41)20-30-19-28(9-8-25(30)3)37(42)40-22-31(23-40)26-10-12-27(13-11-26)33-16-17-38-35-7-5-4-6-34(33)35/h4-17,19,21,24,31H,18,20,22-23H2,1-3H3.
What are the key properties of 1-[6-(2-methylpropyl)-3-pyridinyl]-2-[2-methyl-5-[3-(4-quinolin-4-ylphenyl)azetidine-1-carbonyl]phenyl]ethanone?
1-[6-(2-methylpropyl)-3-pyridinyl]-2-[2-methyl-5-[3-(4-quinolin-4-ylphenyl)azetidine-1-carbonyl]phenyl]ethanone has a molecular weight of 553.71 g/mol, XLogP of 7.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-methylpropyl)-3-pyridinyl]-2-[2-methyl-5-[3-(4-quinolin-4-ylphenyl)azetidine-1-carbonyl]phenyl]ethanone is sourced from PubChem (CID 157181192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).