methyl (2S)-4-oxo-2-propan-2-yl-5-(4-quinolin-4-ylcyclohexyl)pentanoate

C24H31NO3 — CID 160623464

IUPACmethyl (2S)-4-oxo-2-propan-2-yl-5-(4-quinolin-4-ylcyclohexyl)pentanoate
SMILESCOC(=O)[C@@H](CC(=O)CC1CCC(c2ccnc3ccccc23)CC1)C(C)C
InChIInChI=1S/C24H31NO3/c1-16(2)22(24(27)28-3)15-19(26)14-17-8-10-18(11-9-17)20-12-13-25-23-7-5-4-6-21(20)23/h4-7,12-13,16-18,22H,8-11,14-15H2,1-3H3/t17?,18?,22-/m0/s1
InChIKeyFXDLESAHECUOBZ-IRZJEQJZSA-N
MW381.52 g/mol
LogP5.30
Rot. Bonds7

About methyl (2S)-4-oxo-2-propan-2-yl-5-(4-quinolin-4-ylcyclohexyl)pentanoate

methyl (2S)-4-oxo-2-propan-2-yl-5-(4-quinolin-4-ylcyclohexyl)pentanoate (PubChem CID 160623464) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is methyl (2S)-4-oxo-2-propan-2-yl-5-(4-quinolin-4-ylcyclohexyl)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-oxo-2-propan-2-yl-5-(4-quinolin-4-ylcyclohexyl)pentanoate
PubChem CID160623464
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Namemethyl (2S)-4-oxo-2-propan-2-yl-5-(4-quinolin-4-ylcyclohexyl)pentanoate
SMILESCOC(=O)[C@@H](CC(=O)CC1CCC(c2ccnc3ccccc23)CC1)C(C)C
InChIInChI=1S/C24H31NO3/c1-16(2)22(24(27)28-3)15-19(26)14-17-8-10-18(11-9-17)20-12-13-25-23-7-5-4-6-21(20)23/h4-7,12-13,16-18,22H,8-11,14-15H2,1-3H3/t17?,18?,22-/m0/s1
InChIKeyFXDLESAHECUOBZ-IRZJEQJZSA-N
XLogP5.30
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-4-oxo-2-propan-2-yl-5-(4-quinolin-4-ylcyclohexyl)pentanoate with MolForge

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Related Compounds

3-methyl-2-[[2-(4-quinolin-4-ylcyclohexyl)acetyl]amino]butanoic acid
CID 138680331
N,N-bis(2-methylpropyl)-2-(4-quinolin-4-ylcyclohexyl)acetamide
CID 139302691
3-methoxy-3-oxo-2-(quinolin-4-ylmethyl)propanoic acid
CID 103973243
4-cyclopentylquinoline
CID 57273226
acetic acid;azane;phenacyl 2-(4-quinolin-4-ylcyclohexyl)acetate;4-[4-[(5-phenyl-1H-imidazol-2-yl)methyl]cyclohexyl]quinoline
CID 160505769
methyl 2-methyl-3-quinolin-4-ylsulfanylpropanoate
CID 66115356
methyl 3-amino-2-methyl-4-quinolin-4-ylbutanoate
CID 171618052
1-cyclohexyl-3-quinolin-4-ylpropan-2-one
CID 114979761
methyl 2-(quinolin-4-ylmethylamino)propanoate
CID 55251614
N-(2-methylpropoxy)quinoline-4-carboxamide
CID 113304301
[5-cyclopropyl-6-(4-quinolin-4-ylcyclohexanecarbonyl)-2-pyridinyl]methyl carbamate
CID 175211489
4-methyl-3-(quinolin-4-ylmethylamino)pentan-2-one
CID 143524850

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-oxo-2-propan-2-yl-5-(4-quinolin-4-ylcyclohexyl)pentanoate?
The IUPAC name of methyl (2S)-4-oxo-2-propan-2-yl-5-(4-quinolin-4-ylcyclohexyl)pentanoate (CID 160623464) is methyl (2S)-4-oxo-2-propan-2-yl-5-(4-quinolin-4-ylcyclohexyl)pentanoate.
What is the SMILES notation for methyl (2S)-4-oxo-2-propan-2-yl-5-(4-quinolin-4-ylcyclohexyl)pentanoate?
The canonical SMILES for methyl (2S)-4-oxo-2-propan-2-yl-5-(4-quinolin-4-ylcyclohexyl)pentanoate is COC(=O)[C@@H](CC(=O)CC1CCC(c2ccnc3ccccc23)CC1)C(C)C.
What is the InChIKey of methyl (2S)-4-oxo-2-propan-2-yl-5-(4-quinolin-4-ylcyclohexyl)pentanoate?
The InChIKey is FXDLESAHECUOBZ-IRZJEQJZSA-N. The full InChI is InChI=1S/C24H31NO3/c1-16(2)22(24(27)28-3)15-19(26)14-17-8-10-18(11-9-17)20-12-13-25-23-7-5-4-6-21(20)23/h4-7,12-13,16-18,22H,8-11,14-15H2,1-3H3/t17?,18?,22-/m0/s1.
What are the key properties of methyl (2S)-4-oxo-2-propan-2-yl-5-(4-quinolin-4-ylcyclohexyl)pentanoate?
methyl (2S)-4-oxo-2-propan-2-yl-5-(4-quinolin-4-ylcyclohexyl)pentanoate has a molecular weight of 381.52 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-oxo-2-propan-2-yl-5-(4-quinolin-4-ylcyclohexyl)pentanoate is sourced from PubChem (CID 160623464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).