[1-[6-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]hexyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

C42H60N4O6 — CID 71112748

IUPAC[1-[6-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]hexyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESO=C(OCC1CCN(CCCCCCN2CCC(NC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)CC2)CC1)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C42H60N4O6/c47-37-17-15-35(36-16-18-39(49)44-40(36)37)38(48)29-43-34-21-27-46(28-22-34)24-10-2-1-9-23-45-25-19-31(20-26-45)30-52-41(50)42(51,32-11-5-3-6-12-32)33-13-7-4-8-14-33/h3,5-6,11-12,15-18,31,33-34,38,43,47-48,51H,1-2,4,7-10,13-14,19-30H2,(H,44,49)/t38-,42?/m0/s1
InChIKeyRFUWAYZMFSNNRI-LUJIXSCUSA-N
MW716.96 g/mol
LogP5.60
Rot. Bonds16

About [1-[6-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]hexyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

[1-[6-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]hexyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate (PubChem CID 71112748) has the molecular formula C42H60N4O6 and a molecular weight of 716.96 g/mol. Its IUPAC name is [1-[6-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]hexyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[1-[6-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]hexyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
PubChem CID71112748
Molecular FormulaC42H60N4O6
Molecular Weight716.96 g/mol
Exact Mass716.45
IUPAC Name[1-[6-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]hexyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESO=C(OCC1CCN(CCCCCCN2CCC(NC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)CC2)CC1)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C42H60N4O6/c47-37-17-15-35(36-16-18-39(49)44-40(36)37)38(48)29-43-34-21-27-46(28-22-34)24-10-2-1-9-23-45-25-19-31(20-26-45)30-52-41(50)42(51,32-11-5-3-6-12-32)33-13-7-4-8-14-33/h3,5-6,11-12,15-18,31,33-34,38,43,47-48,51H,1-2,4,7-10,13-14,19-30H2,(H,44,49)/t38-,42?/m0/s1
InChIKeyRFUWAYZMFSNNRI-LUJIXSCUSA-N
XLogP5.60
TPSA138.36 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.96
LogP ≤ 55.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [1-[6-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]hexyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate with MolForge

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Related Compounds

[1-[8-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]octyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 118352826
[1-[[4-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl]phenyl]methyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 123962903
[1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-(4-chlorophenyl)-2-hydroxy-2-phenylacetate
CID 118352790
[1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]methyl 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate
CID 118352830
(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[4-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate
CID 122455491
N-[2-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]ethyl]benzenesulfonamide
CID 24995829
3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 68829796
[1-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl]urea
CID 91361078
8-hydroxy-5-[(1R)-1-hydroxy-2-(9-piperidin-1-ylnonylamino)ethyl]-1H-quinolin-2-one
CID 151406566
N-[(2-chlorophenyl)methyl]-3-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]propanamide
CID 68926633
N-benzyl-3-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidin-1-yl]propanamide
CID 143535728
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

Frequently Asked Questions

What is the IUPAC name of [1-[6-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]hexyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [1-[6-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]hexyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate (CID 71112748) is [1-[6-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]hexyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [1-[6-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]hexyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [1-[6-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]hexyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate is O=C(OCC1CCN(CCCCCCN2CCC(NC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)CC2)CC1)C(O)(c1ccccc1)C1CCCCC1.
What is the InChIKey of [1-[6-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]hexyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The InChIKey is RFUWAYZMFSNNRI-LUJIXSCUSA-N. The full InChI is InChI=1S/C42H60N4O6/c47-37-17-15-35(36-16-18-39(49)44-40(36)37)38(48)29-43-34-21-27-46(28-22-34)24-10-2-1-9-23-45-25-19-31(20-26-45)30-52-41(50)42(51,32-11-5-3-6-12-32)33-13-7-4-8-14-33/h3,5-6,11-12,15-18,31,33-34,38,43,47-48,51H,1-2,4,7-10,13-14,19-30H2,(H,44,49)/t38-,42?/m0/s1.
What are the key properties of [1-[6-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]hexyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
[1-[6-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]hexyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate has a molecular weight of 716.96 g/mol, XLogP of 5.60, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]piperidin-1-yl]hexyl]piperidin-4-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 71112748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).