[5-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate

C30H38N2O4 — CID 54004191

IUPAC[5-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate
SMILESCCC(NC(C)(C)Cc1ccccc1)C(O)c1ccc(OC(=O)C2CCCCC2)c2[nH]c(=O)ccc12
InChIInChI=1S/C30H38N2O4/c1-4-24(32-30(2,3)19-20-11-7-5-8-12-20)28(34)23-15-17-25(27-22(23)16-18-26(33)31-27)36-29(35)21-13-9-6-10-14-21/h5,7-8,11-12,15-18,21,24,28,32,34H,4,6,9-10,13-14,19H2,1-3H3,(H,31,33)
InChIKeyKNRKYJSFHMYMSK-UHFFFAOYSA-N
MW490.64 g/mol
LogP5.44
Rot. Bonds9

About [5-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate

[5-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate (PubChem CID 54004191) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is [5-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[5-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate
PubChem CID54004191
Molecular FormulaC30H38N2O4
Molecular Weight490.64 g/mol
Exact Mass490.28
IUPAC Name[5-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate
SMILESCCC(NC(C)(C)Cc1ccccc1)C(O)c1ccc(OC(=O)C2CCCCC2)c2[nH]c(=O)ccc12
InChIInChI=1S/C30H38N2O4/c1-4-24(32-30(2,3)19-20-11-7-5-8-12-20)28(34)23-15-17-25(27-22(23)16-18-26(33)31-27)36-29(35)21-13-9-6-10-14-21/h5,7-8,11-12,15-18,21,24,28,32,34H,4,6,9-10,13-14,19H2,1-3H3,(H,31,33)
InChIKeyKNRKYJSFHMYMSK-UHFFFAOYSA-N
XLogP5.44
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(benzylamino)-1-[8-(2-cyclohexylacetyl)oxy-2-oxo-1H-quinolin-5-yl]butyl] cyclohexanecarboxylate
CID 23342063
[5-[1-hydroxy-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] 3-cyclohexyl-2-methylpropanoate
CID 23342067
[5-[2-(benzylamino)-1-hydroxybutyl]-2-oxo-1H-quinolin-8-yl] 4-chlorobenzoate
CID 23342058
[5-[1-acetyloxy-1-cyclohexyl-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate
CID 70589798
[5-[1-(cyclobutanecarbonyloxy)-2-(propan-2-ylamino)ethyl]-2-oxo-1H-quinolin-8-yl] 4-methylbenzoate
CID 23342070
5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;oxalic acid
CID 175345091
5-[(1R)-2-[(2-benzylcyclopentyl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 69039761
(Z)-but-2-enedioic acid;bis(5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one);methane
CID 161032025
8-hydroxy-5-[1-hydroxy-2-(propan-2-ylamino)butyl]-1H-quinolin-2-one;sulfuric acid
CID 70362996
5-[1-hydroxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 175378779
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate
CID 54083988
5-[(1R)-2-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;hydrochloride
CID 175674222

Frequently Asked Questions

What is the IUPAC name of [5-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate?
The IUPAC name of [5-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate (CID 54004191) is [5-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate.
What is the SMILES notation for [5-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate?
The canonical SMILES for [5-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate is CCC(NC(C)(C)Cc1ccccc1)C(O)c1ccc(OC(=O)C2CCCCC2)c2[nH]c(=O)ccc12.
What is the InChIKey of [5-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate?
The InChIKey is KNRKYJSFHMYMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O4/c1-4-24(32-30(2,3)19-20-11-7-5-8-12-20)28(34)23-15-17-25(27-22(23)16-18-26(33)31-27)36-29(35)21-13-9-6-10-14-21/h5,7-8,11-12,15-18,21,24,28,32,34H,4,6,9-10,13-14,19H2,1-3H3,(H,31,33).
What are the key properties of [5-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate?
[5-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate has a molecular weight of 490.64 g/mol, XLogP of 5.44, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate is sourced from PubChem (CID 54004191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).