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

C34H40ClN3O6 — CID 118364082

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

(3-chlorophenyl)methyl-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]carbamic acid (PubChem CID 118364082) has the molecular formula C34H40ClN3O6 and a molecular weight of 622.16 g/mol. Its IUPAC name is (3-chlorophenyl)methyl-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]carbamic acid.

Molecular Properties

• Compound Name: (3-chlorophenyl)methyl-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]carbamic acid
• PubChem CID: 118364082
• Molecular Formula: C34H40ClN3O6
• Molecular Weight: 622.16 g/mol
• Exact Mass: 621.26
• IUPAC Name: (3-chlorophenyl)methyl-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]carbamic acid
• SMILES: O=C(O)N(Cc1cccc(Cl)c1)c1cccc(OCCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1
• InChI: InChI=1S/C34H40ClN3O6/c35-25-11-8-10-24(20-25)23-38(34(42)43)26-12-9-13-27(21-26)44-19-7-5-3-1-2-4-6-18-36-22-31(40)28-14-16-30(39)33-29(28)15-17-32(41)37-33/h8-17,20-21,31,36,39-40H,1-7,18-19,22-23H2,(H,37,41)(H,42,43)/t31-/m0/s1
• InChIKey: GCMMQILAWOBJBB-HKBQPEDESA-N
• XLogP: 7.00
• TPSA: 135.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.16
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]carbamic acid?

The IUPAC name of (3-chlorophenyl)methyl-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]carbamic acid (CID 118364082) is (3-chlorophenyl)methyl-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]carbamic acid.

What is the SMILES notation for (3-chlorophenyl)methyl-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]carbamic acid?

The canonical SMILES for (3-chlorophenyl)methyl-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]carbamic acid is O=C(O)N(Cc1cccc(Cl)c1)c1cccc(OCCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1.

What is the InChIKey of (3-chlorophenyl)methyl-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]carbamic acid?

The InChIKey is GCMMQILAWOBJBB-HKBQPEDESA-N. The full InChI is InChI=1S/C34H40ClN3O6/c35-25-11-8-10-24(20-25)23-38(34(42)43)26-12-9-13-27(21-26)44-19-7-5-3-1-2-4-6-18-36-22-31(40)28-14-16-30(39)33-29(28)15-17-32(41)37-33/h8-17,20-21,31,36,39-40H,1-7,18-19,22-23H2,(H,37,41)(H,42,43)/t31-/m0/s1.

What are the key properties of (3-chlorophenyl)methyl-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]carbamic acid?

(3-chlorophenyl)methyl-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]carbamic acid has a molecular weight of 622.16 g/mol, XLogP of 7.00, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chlorophenyl)methyl-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]carbamic acid is sourced from PubChem (CID 118364082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).