[(3-fluorophenyl)-[5-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid

C33H39FN4O6 — CID 71093229

IUPAC[(3-fluorophenyl)-[5-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid
SMILESO=C(O)NC(c1cccc(F)c1)c1cncc(OCCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1
InChIInChI=1S/C33H39FN4O6/c34-24-10-8-9-22(17-24)31(38-33(42)43)23-18-25(20-36-19-23)44-16-7-5-3-1-2-4-6-15-35-21-29(40)26-11-13-28(39)32-27(26)12-14-30(41)37-32/h8-14,17-20,29,31,35,38-40H,1-7,15-16,21H2,(H,37,41)(H,42,43)/t29-,31?/m0/s1
InChIKeyTYNTXZJNFUUSIT-QHSFNAQHSA-N
MW606.70 g/mol
LogP5.56
Rot. Bonds17

About [(3-fluorophenyl)-[5-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid

[(3-fluorophenyl)-[5-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid (PubChem CID 71093229) has the molecular formula C33H39FN4O6 and a molecular weight of 606.70 g/mol. Its IUPAC name is [(3-fluorophenyl)-[5-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid.

Molecular Properties

Compound Name[(3-fluorophenyl)-[5-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid
PubChem CID71093229
Molecular FormulaC33H39FN4O6
Molecular Weight606.70 g/mol
Exact Mass606.29
IUPAC Name[(3-fluorophenyl)-[5-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid
SMILESO=C(O)NC(c1cccc(F)c1)c1cncc(OCCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1
InChIInChI=1S/C33H39FN4O6/c34-24-10-8-9-22(17-24)31(38-33(42)43)23-18-25(20-36-19-23)44-16-7-5-3-1-2-4-6-15-35-21-29(40)26-11-13-28(39)32-27(26)12-14-30(41)37-32/h8-14,17-20,29,31,35,38-40H,1-7,15-16,21H2,(H,37,41)(H,42,43)/t29-,31?/m0/s1
InChIKeyTYNTXZJNFUUSIT-QHSFNAQHSA-N
XLogP5.56
TPSA156.80 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500606.70
LogP ≤ 55.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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 [(3-fluorophenyl)-[5-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid?
The IUPAC name of [(3-fluorophenyl)-[5-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid (CID 71093229) is [(3-fluorophenyl)-[5-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid.
What is the SMILES notation for [(3-fluorophenyl)-[5-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid?
The canonical SMILES for [(3-fluorophenyl)-[5-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid is O=C(O)NC(c1cccc(F)c1)c1cncc(OCCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1.
What is the InChIKey of [(3-fluorophenyl)-[5-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid?
The InChIKey is TYNTXZJNFUUSIT-QHSFNAQHSA-N. The full InChI is InChI=1S/C33H39FN4O6/c34-24-10-8-9-22(17-24)31(38-33(42)43)23-18-25(20-36-19-23)44-16-7-5-3-1-2-4-6-15-35-21-29(40)26-11-13-28(39)32-27(26)12-14-30(41)37-32/h8-14,17-20,29,31,35,38-40H,1-7,15-16,21H2,(H,37,41)(H,42,43)/t29-,31?/m0/s1.
What are the key properties of [(3-fluorophenyl)-[5-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid?
[(3-fluorophenyl)-[5-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid has a molecular weight of 606.70 g/mol, XLogP of 5.56, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-fluorophenyl)-[5-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-3-pyridinyl]methyl]carbamic acid is sourced from PubChem (CID 71093229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).