[[3-[[5-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]-1-methylpyrazol-3-yl]methoxy]phenyl]-phenylmethyl]carbamic acid

C35H38N6O7 — CID 90204038

About [[3-[[5-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]-1-methylpyrazol-3-yl]methoxy]phenyl]-phenylmethyl]carbamic acid

[[3-[[5-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]-1-methylpyrazol-3-yl]methoxy]phenyl]-phenylmethyl]carbamic acid (PubChem CID 90204038) has the molecular formula C35H38N6O7 and a molecular weight of 654.72 g/mol. Its IUPAC name is [[3-[[5-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]-1-methylpyrazol-3-yl]methoxy]phenyl]-phenylmethyl]carbamic acid.

Molecular Properties

• Compound Name: [[3-[[5-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]-1-methylpyrazol-3-yl]methoxy]phenyl]-phenylmethyl]carbamic acid
• PubChem CID: 90204038
• Molecular Formula: C35H38N6O7
• Molecular Weight: 654.72 g/mol
• Exact Mass: 654.28
• IUPAC Name: [[3-[[5-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]-1-methylpyrazol-3-yl]methoxy]phenyl]-phenylmethyl]carbamic acid
• SMILES: CN(CCCNC[C@@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)c1cc(COc2cccc(C(NC(=O)O)c3ccccc3)c2)nn1C
• InChI: InChI=1S/C35H38N6O7/c1-40(17-7-16-36-20-30(43)26-12-14-29(42)33-27(26)13-15-31(44)37-33)34(45)28-19-24(39-41(28)2)21-48-25-11-6-10-23(18-25)32(38-35(46)47)22-8-4-3-5-9-22/h3-6,8-15,18-19,30,32,36,38,42-43H,7,16-17,20-21H2,1-2H3,(H,37,44)(H,46,47)/t30-,32?/m1/s1
• InChIKey: RIKUSSIOCNHGIS-VETVTEPKSA-N
• XLogP: 3.69
• TPSA: 182.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.72
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[3-[[5-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]-1-methylpyrazol-3-yl]methoxy]phenyl]-phenylmethyl]carbamic acid?

The IUPAC name of [[3-[[5-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]-1-methylpyrazol-3-yl]methoxy]phenyl]-phenylmethyl]carbamic acid (CID 90204038) is [[3-[[5-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]-1-methylpyrazol-3-yl]methoxy]phenyl]-phenylmethyl]carbamic acid.

What is the SMILES notation for [[3-[[5-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]-1-methylpyrazol-3-yl]methoxy]phenyl]-phenylmethyl]carbamic acid?

The canonical SMILES for [[3-[[5-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]-1-methylpyrazol-3-yl]methoxy]phenyl]-phenylmethyl]carbamic acid is CN(CCCNC[C@@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)c1cc(COc2cccc(C(NC(=O)O)c3ccccc3)c2)nn1C.

What is the InChIKey of [[3-[[5-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]-1-methylpyrazol-3-yl]methoxy]phenyl]-phenylmethyl]carbamic acid?

The InChIKey is RIKUSSIOCNHGIS-VETVTEPKSA-N. The full InChI is InChI=1S/C35H38N6O7/c1-40(17-7-16-36-20-30(43)26-12-14-29(42)33-27(26)13-15-31(44)37-33)34(45)28-19-24(39-41(28)2)21-48-25-11-6-10-23(18-25)32(38-35(46)47)22-8-4-3-5-9-22/h3-6,8-15,18-19,30,32,36,38,42-43H,7,16-17,20-21H2,1-2H3,(H,37,44)(H,46,47)/t30-,32?/m1/s1.

What are the key properties of [[3-[[5-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]-1-methylpyrazol-3-yl]methoxy]phenyl]-phenylmethyl]carbamic acid?

[[3-[[5-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]-1-methylpyrazol-3-yl]methoxy]phenyl]-phenylmethyl]carbamic acid has a molecular weight of 654.72 g/mol, XLogP of 3.69, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[[5-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]-1-methylpyrazol-3-yl]methoxy]phenyl]-phenylmethyl]carbamic acid is sourced from PubChem (CID 90204038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).