[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

About [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

[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 (PubChem CID 118352826) has the molecular formula C39H55N3O6 and a molecular weight of 661.88 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name	[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
PubChem CID	118352826
Molecular Formula	C39H55N3O6
Molecular Weight	661.88 g/mol
Exact Mass	661.41
IUPAC Name	[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
SMILES	O=C(OCC1CCN(CCCCCCCCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1)C(O)(c1ccccc1)C1CCCCC1
InChI	InChI=1S/C39H55N3O6/c43-34-19-17-32(33-18-20-36(45)41-37(33)34)35(44)27-40-23-11-3-1-2-4-12-24-42-25-21-29(22-26-42)28-48-38(46)39(47,30-13-7-5-8-14-30)31-15-9-6-10-16-31/h5,7-8,13-14,17-20,29,31,35,40,43-44,47H,1-4,6,9-12,15-16,21-28H2,(H,41,45)/t35-,39?/m1/s1
InChIKey	HWVMWWBKMOLJQN-QQKHLPPFSA-N
XLogP	5.92
TPSA	135.12 Å²
H-Bond Donors	5
H-Bond Acceptors	8
Rotatable Bonds	17
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.88
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is O=C(OCC1CCN(CCCCCCCCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1)C(O)(c1ccccc1)C1CCCCC1.

What is the InChIKey of [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?

The InChIKey is HWVMWWBKMOLJQN-QQKHLPPFSA-N. The full InChI is InChI=1S/C39H55N3O6/c43-34-19-17-32(33-18-20-36(45)41-37(33)34)35(44)27-40-23-11-3-1-2-4-12-24-42-25-21-29(22-26-42)28-48-38(46)39(47,30-13-7-5-8-14-30)31-15-9-6-10-16-31/h5,7-8,13-14,17-20,29,31,35,40,43-44,47H,1-4,6,9-12,15-16,21-28H2,(H,41,45)/t35-,39?/m1/s1.

What are the key properties of [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?

[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 has a molecular weight of 661.88 g/mol, XLogP of 5.92, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 118352826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).