[2-(benzylamino)-1-[8-(2-cyclohexylacetyl)oxy-2-oxo-1H-quinolin-5-yl]butyl] cyclohexanecarboxylate

C35H44N2O5 — CID 23342063

IUPAC[2-(benzylamino)-1-[8-(2-cyclohexylacetyl)oxy-2-oxo-1H-quinolin-5-yl]butyl] cyclohexanecarboxylate
SMILESCCC(NCc1ccccc1)C(OC(=O)C1CCCCC1)c1ccc(OC(=O)CC2CCCCC2)c2[nH]c(=O)ccc12
InChIInChI=1S/C35H44N2O5/c1-2-29(36-23-25-14-8-4-9-15-25)34(42-35(40)26-16-10-5-11-17-26)28-18-20-30(33-27(28)19-21-31(38)37-33)41-32(39)22-24-12-6-3-7-13-24/h4,8-9,14-15,18-21,24,26,29,34,36H,2-3,5-7,10-13,16-17,22-23H2,1H3,(H,37,38)
InChIKeyPRHWHNJRMHJJMG-UHFFFAOYSA-N
MW572.75 g/mol
LogP7.14
Rot. Bonds11

About [2-(benzylamino)-1-[8-(2-cyclohexylacetyl)oxy-2-oxo-1H-quinolin-5-yl]butyl] cyclohexanecarboxylate

[2-(benzylamino)-1-[8-(2-cyclohexylacetyl)oxy-2-oxo-1H-quinolin-5-yl]butyl] cyclohexanecarboxylate (PubChem CID 23342063) has the molecular formula C35H44N2O5 and a molecular weight of 572.75 g/mol. Its IUPAC name is [2-(benzylamino)-1-[8-(2-cyclohexylacetyl)oxy-2-oxo-1H-quinolin-5-yl]butyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-1-[8-(2-cyclohexylacetyl)oxy-2-oxo-1H-quinolin-5-yl]butyl] cyclohexanecarboxylate
PubChem CID23342063
Molecular FormulaC35H44N2O5
Molecular Weight572.75 g/mol
Exact Mass572.33
IUPAC Name[2-(benzylamino)-1-[8-(2-cyclohexylacetyl)oxy-2-oxo-1H-quinolin-5-yl]butyl] cyclohexanecarboxylate
SMILESCCC(NCc1ccccc1)C(OC(=O)C1CCCCC1)c1ccc(OC(=O)CC2CCCCC2)c2[nH]c(=O)ccc12
InChIInChI=1S/C35H44N2O5/c1-2-29(36-23-25-14-8-4-9-15-25)34(42-35(40)26-16-10-5-11-17-26)28-18-20-30(33-27(28)19-21-31(38)37-33)41-32(39)22-24-12-6-3-7-13-24/h4,8-9,14-15,18-21,24,26,29,34,36H,2-3,5-7,10-13,16-17,22-23H2,1H3,(H,37,38)
InChIKeyPRHWHNJRMHJJMG-UHFFFAOYSA-N
XLogP7.14
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(benzylamino)-1-[8-(2-cyclohexylacetyl)oxy-2-oxo-1H-quinolin-5-yl]butyl] cyclohexanecarboxylate with MolForge

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Related Compounds

[5-[1-hydroxy-2-[(2-methyl-1-phenylpropan-2-yl)amino]butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate
CID 54004191
[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-(cyclobutanecarbonyloxy)-2-(propan-2-ylamino)ethyl]-2-oxo-1H-quinolin-8-yl] 4-methylbenzoate
CID 23342070
[5-[1-acetyloxy-1-cyclohexyl-2-(propan-2-ylamino)butyl]-2-oxo-1H-quinolin-8-yl] cyclohexanecarboxylate
CID 70589798
5-[(1R)-1-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 91493260
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-[1-hydroxy-2-(4-phenylpiperidin-1-yl)ethyl]-8-methoxy-1H-quinolin-2-one
CID 70630676
N-benzyl-3-[4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidin-1-yl]propanamide
CID 68927952
N-benzyl-3-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidin-1-yl]propanamide
CID 143535728
5-[(1R)-2-[(2-benzylcyclopentyl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 69039761
N-[[3-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]methyl]cyclohexyl]methyl]-3-piperidin-1-ylpropanamide
CID 123578705

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-1-[8-(2-cyclohexylacetyl)oxy-2-oxo-1H-quinolin-5-yl]butyl] cyclohexanecarboxylate?
The IUPAC name of [2-(benzylamino)-1-[8-(2-cyclohexylacetyl)oxy-2-oxo-1H-quinolin-5-yl]butyl] cyclohexanecarboxylate (CID 23342063) is [2-(benzylamino)-1-[8-(2-cyclohexylacetyl)oxy-2-oxo-1H-quinolin-5-yl]butyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-(benzylamino)-1-[8-(2-cyclohexylacetyl)oxy-2-oxo-1H-quinolin-5-yl]butyl] cyclohexanecarboxylate?
The canonical SMILES for [2-(benzylamino)-1-[8-(2-cyclohexylacetyl)oxy-2-oxo-1H-quinolin-5-yl]butyl] cyclohexanecarboxylate is CCC(NCc1ccccc1)C(OC(=O)C1CCCCC1)c1ccc(OC(=O)CC2CCCCC2)c2[nH]c(=O)ccc12.
What is the InChIKey of [2-(benzylamino)-1-[8-(2-cyclohexylacetyl)oxy-2-oxo-1H-quinolin-5-yl]butyl] cyclohexanecarboxylate?
The InChIKey is PRHWHNJRMHJJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N2O5/c1-2-29(36-23-25-14-8-4-9-15-25)34(42-35(40)26-16-10-5-11-17-26)28-18-20-30(33-27(28)19-21-31(38)37-33)41-32(39)22-24-12-6-3-7-13-24/h4,8-9,14-15,18-21,24,26,29,34,36H,2-3,5-7,10-13,16-17,22-23H2,1H3,(H,37,38).
What are the key properties of [2-(benzylamino)-1-[8-(2-cyclohexylacetyl)oxy-2-oxo-1H-quinolin-5-yl]butyl] cyclohexanecarboxylate?
[2-(benzylamino)-1-[8-(2-cyclohexylacetyl)oxy-2-oxo-1H-quinolin-5-yl]butyl] cyclohexanecarboxylate has a molecular weight of 572.75 g/mol, XLogP of 7.14, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-1-[8-(2-cyclohexylacetyl)oxy-2-oxo-1H-quinolin-5-yl]butyl] cyclohexanecarboxylate is sourced from PubChem (CID 23342063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).