[1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2,4-difluoro-6-pyridin-3-ylphenyl)carbamate

C37H45F2N5O5 — CID 11657635

IUPAC[1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2,4-difluoro-6-pyridin-3-ylphenyl)carbamate
SMILESO=C(Nc1c(F)cc(F)cc1-c1cccnc1)OC1CCN(CCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIInChI=1S/C37H45F2N5O5/c38-26-21-30(25-9-8-17-40-23-25)35(31(39)22-26)43-37(48)49-27-14-19-44(20-15-27)18-7-5-3-1-2-4-6-16-41-24-33(46)28-10-12-32(45)36-29(28)11-13-34(47)42-36/h8-13,17,21-23,27,33,41,45-46H,1-7,14-16,18-20,24H2,(H,42,47)(H,43,48)/t33-/m0/s1
InChIKeyMPPJTFNZTPUHKU-XIFFEERXSA-N
MW677.79 g/mol
LogP6.64
Rot. Bonds16

About [1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2,4-difluoro-6-pyridin-3-ylphenyl)carbamate

[1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2,4-difluoro-6-pyridin-3-ylphenyl)carbamate (PubChem CID 11657635) has the molecular formula C37H45F2N5O5 and a molecular weight of 677.79 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-(2,4-difluoro-6-pyridin-3-ylphenyl)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-(2,4-difluoro-6-pyridin-3-ylphenyl)carbamate
PubChem CID11657635
Molecular FormulaC37H45F2N5O5
Molecular Weight677.79 g/mol
Exact Mass677.34
IUPAC Name[1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2,4-difluoro-6-pyridin-3-ylphenyl)carbamate
SMILESO=C(Nc1c(F)cc(F)cc1-c1cccnc1)OC1CCN(CCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIInChI=1S/C37H45F2N5O5/c38-26-21-30(25-9-8-17-40-23-25)35(31(39)22-26)43-37(48)49-27-14-19-44(20-15-27)18-7-5-3-1-2-4-6-16-41-24-33(46)28-10-12-32(45)36-29(28)11-13-34(47)42-36/h8-13,17,21-23,27,33,41,45-46H,1-7,14-16,18-20,24H2,(H,42,47)(H,43,48)/t33-/m0/s1
InChIKeyMPPJTFNZTPUHKU-XIFFEERXSA-N
XLogP6.64
TPSA139.81 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.79
LogP ≤ 56.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-(2,4-difluoro-6-pyridin-3-ylphenyl)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-(2,4-difluoro-6-pyridin-3-ylphenyl)carbamate (CID 11657635) is [1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2,4-difluoro-6-pyridin-3-ylphenyl)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-(2,4-difluoro-6-pyridin-3-ylphenyl)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-(2,4-difluoro-6-pyridin-3-ylphenyl)carbamate is O=C(Nc1c(F)cc(F)cc1-c1cccnc1)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-(2,4-difluoro-6-pyridin-3-ylphenyl)carbamate?
The InChIKey is MPPJTFNZTPUHKU-XIFFEERXSA-N. The full InChI is InChI=1S/C37H45F2N5O5/c38-26-21-30(25-9-8-17-40-23-25)35(31(39)22-26)43-37(48)49-27-14-19-44(20-15-27)18-7-5-3-1-2-4-6-16-41-24-33(46)28-10-12-32(45)36-29(28)11-13-34(47)42-36/h8-13,17,21-23,27,33,41,45-46H,1-7,14-16,18-20,24H2,(H,42,47)(H,43,48)/t33-/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-(2,4-difluoro-6-pyridin-3-ylphenyl)carbamate?
[1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2,4-difluoro-6-pyridin-3-ylphenyl)carbamate has a molecular weight of 677.79 g/mol, XLogP of 6.64, 16 rotatable bonds, 5 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-(2,4-difluoro-6-pyridin-3-ylphenyl)carbamate is sourced from PubChem (CID 11657635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).