[1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate

About [1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate

[1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate (PubChem CID 122194235) has the molecular formula C38H47ClN4O6 and a molecular weight of 691.27 g/mol. Its IUPAC name is [1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate.

Molecular Properties

Compound Name	[1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate
PubChem CID	122194235
Molecular Formula	C38H47ClN4O6
Molecular Weight	691.27 g/mol
Exact Mass	690.32
IUPAC Name	[1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate
SMILES	O=C(Nc1ccccc1-c1ccc(O)c(Cl)c1)OC1CCN(CCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChI	InChI=1S/C38H47ClN4O6/c39-31-24-26(12-15-33(31)44)28-10-6-7-11-32(28)41-38(48)49-27-18-22-43(23-19-27)21-9-5-3-1-2-4-8-20-40-25-35(46)29-13-16-34(45)37-30(29)14-17-36(47)42-37/h6-7,10-17,24,27,35,40,44-46H,1-5,8-9,18-23,25H2,(H,41,48)(H,42,47)/t35-/m0/s1
InChIKey	SHHHPTFIRLSTIA-DHUJRADRSA-N
XLogP	7.33
TPSA	147.15 Å²
H-Bond Donors	6
H-Bond Acceptors	8
Rotatable Bonds	16
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.27
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	6
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-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate?

The IUPAC name of [1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate (CID 122194235) is [1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate.

What is the SMILES notation for [1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate?

The canonical SMILES for [1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate is O=C(Nc1ccccc1-c1ccc(O)c(Cl)c1)OC1CCN(CCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1.

What is the InChIKey of [1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate?

The InChIKey is SHHHPTFIRLSTIA-DHUJRADRSA-N. The full InChI is InChI=1S/C38H47ClN4O6/c39-31-24-26(12-15-33(31)44)28-10-6-7-11-32(28)41-38(48)49-27-18-22-43(23-19-27)21-9-5-3-1-2-4-8-20-40-25-35(46)29-13-16-34(45)37-30(29)14-17-36(47)42-37/h6-7,10-17,24,27,35,40,44-46H,1-5,8-9,18-23,25H2,(H,41,48)(H,42,47)/t35-/m0/s1.

What are the key properties of [1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate?

[1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate has a molecular weight of 691.27 g/mol, XLogP of 7.33, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate is sourced from PubChem (CID 122194235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).