1-[3-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]phenyl]cyclohexane-1-carboxylic acid

C36H39N3O7 — CID 146401743

About 1-[3-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]phenyl]cyclohexane-1-carboxylic acid

1-[3-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]phenyl]cyclohexane-1-carboxylic acid (PubChem CID 146401743) has the molecular formula C36H39N3O7 and a molecular weight of 625.72 g/mol. Its IUPAC name is 1-[3-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]phenyl]cyclohexane-1-carboxylic acid
• PubChem CID: 146401743
• Molecular Formula: C36H39N3O7
• Molecular Weight: 625.72 g/mol
• Exact Mass: 625.28
• IUPAC Name: 1-[3-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]phenyl]cyclohexane-1-carboxylic acid
• SMILES: O=C(O)C1(c2cccc(CCCCn3c(=O)oc4cc(CNC[C@H](O)c5ccc(O)c6[nH]c(=O)ccc56)ccc43)c2)CCCCC1
• InChI: InChI=1S/C36H39N3O7/c40-29-14-11-26(27-12-15-32(42)38-33(27)29)30(41)22-37-21-24-10-13-28-31(20-24)46-35(45)39(28)18-5-2-7-23-8-6-9-25(19-23)36(34(43)44)16-3-1-4-17-36/h6,8-15,19-20,30,37,40-41H,1-5,7,16-18,21-22H2,(H,38,42)(H,43,44)/t30-/m0/s1
• InChIKey: YQWIORDMJRLRRX-PMERELPUSA-N
• XLogP: 5.27
• TPSA: 157.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.72
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]phenyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-[3-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]phenyl]cyclohexane-1-carboxylic acid (CID 146401743) is 1-[3-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]phenyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-[3-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]phenyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-[3-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]phenyl]cyclohexane-1-carboxylic acid is O=C(O)C1(c2cccc(CCCCn3c(=O)oc4cc(CNC[C@H](O)c5ccc(O)c6[nH]c(=O)ccc56)ccc43)c2)CCCCC1.

What is the InChIKey of 1-[3-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]phenyl]cyclohexane-1-carboxylic acid?

The InChIKey is YQWIORDMJRLRRX-PMERELPUSA-N. The full InChI is InChI=1S/C36H39N3O7/c40-29-14-11-26(27-12-15-32(42)38-33(27)29)30(41)22-37-21-24-10-13-28-31(20-24)46-35(45)39(28)18-5-2-7-23-8-6-9-25(19-23)36(34(43)44)16-3-1-4-17-36/h6,8-15,19-20,30,37,40-41H,1-5,7,16-18,21-22H2,(H,38,42)(H,43,44)/t30-/m0/s1.

What are the key properties of 1-[3-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]phenyl]cyclohexane-1-carboxylic acid?

1-[3-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 625.72 g/mol, XLogP of 5.27, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[6-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]butyl]phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146401743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).