[3-methyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-methylbenzoate

C33H34N2O4 — CID 20729910

IUPAC[3-methyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2CCCC(C)C2NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)cc1
InChIInChI=1S/C33H34N2O4/c1-21-11-13-25(14-12-21)33(37)39-30-10-6-7-22(2)31(30)35-32(36)24-15-17-27(18-16-24)38-20-26-19-23(3)34-29-9-5-4-8-28(26)29/h4-5,8-9,11-19,22,30-31H,6-7,10,20H2,1-3H3,(H,35,36)
InChIKeyVBBQKNXIHTXVAR-UHFFFAOYSA-N
MW522.65 g/mol
LogP6.57
Rot. Bonds7

About [3-methyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-methylbenzoate

[3-methyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-methylbenzoate (PubChem CID 20729910) has the molecular formula C33H34N2O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is [3-methyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-methylbenzoate.

Molecular Properties

Compound Name[3-methyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-methylbenzoate
PubChem CID20729910
Molecular FormulaC33H34N2O4
Molecular Weight522.65 g/mol
Exact Mass522.25
IUPAC Name[3-methyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC2CCCC(C)C2NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)cc1
InChIInChI=1S/C33H34N2O4/c1-21-11-13-25(14-12-21)33(37)39-30-10-6-7-22(2)31(30)35-32(36)24-15-17-27(18-16-24)38-20-26-19-23(3)34-29-9-5-4-8-28(26)29/h4-5,8-9,11-19,22,30-31H,6-7,10,20H2,1-3H3,(H,35,36)
InChIKeyVBBQKNXIHTXVAR-UHFFFAOYSA-N
XLogP6.57
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-methyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-methylbenzoate with MolForge

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Related Compounds

N-(2-ethyl-6-methylcyclohexyl)-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 20729941
N-[2-methyl-6-(methylamino)cyclohexyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 20729957
N-[2-(dimethylamino)-6-methylcyclohexyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 20729939
N-(2-methyl-6-oxocyclohexyl)-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 20729958
cis-ethyl (1S,3R)-3-hydroxy-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexane-1-carboxylate
CID 58582396
cis-ethyl (1S,3R)-3-hydroxy-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexane-1-carboxylate;[(1S,3S)-3-ethoxycarbonyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-nitrobenzoate;N-[(2S,6S)-2-hydroxy-6-(hydroxycarbamoyl)cyclohexyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 161068749
N-[2-(azetidin-1-yl)-6-(hydroxycarbamoyl)cyclohexyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 20729933
N-[2-(hydroxycarbamoyl)cyclopentyl]-6-[(2-methylquinolin-4-yl)methoxy]naphthalene-2-carboxamide
CID 22258460
N-[(1S,2S)-2-(hydroxycarbamoyl)cyclopentyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid
CID 87907442
(2S,3R)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-2-carboxamide
CID 20729877
4-[(2-methylquinolin-4-yl)methoxy]benzoic acid
CID 22032775
methyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]oxolane-3-carboxylate
CID 68858445

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-methylbenzoate?
The IUPAC name of [3-methyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-methylbenzoate (CID 20729910) is [3-methyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-methylbenzoate.
What is the SMILES notation for [3-methyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-methylbenzoate?
The canonical SMILES for [3-methyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-methylbenzoate is Cc1ccc(C(=O)OC2CCCC(C)C2NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)cc1.
What is the InChIKey of [3-methyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-methylbenzoate?
The InChIKey is VBBQKNXIHTXVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O4/c1-21-11-13-25(14-12-21)33(37)39-30-10-6-7-22(2)31(30)35-32(36)24-15-17-27(18-16-24)38-20-26-19-23(3)34-29-9-5-4-8-28(26)29/h4-5,8-9,11-19,22,30-31H,6-7,10,20H2,1-3H3,(H,35,36).
What are the key properties of [3-methyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-methylbenzoate?
[3-methyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-methylbenzoate has a molecular weight of 522.65 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]cyclohexyl] 4-methylbenzoate is sourced from PubChem (CID 20729910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).