4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[(S)-(methoxycarbonylamino)-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylate

C37H38N4O8 — CID 144638913

About 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[(S)-(methoxycarbonylamino)-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylate

4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[(S)-(methoxycarbonylamino)-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylate (PubChem CID 144638913) has the molecular formula C37H38N4O8 and a molecular weight of 666.73 g/mol. Its IUPAC name is 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[(S)-(methoxycarbonylamino)-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[(S)-(methoxycarbonylamino)-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylate
• PubChem CID: 144638913
• Molecular Formula: C37H38N4O8
• Molecular Weight: 666.73 g/mol
• Exact Mass: 666.27
• IUPAC Name: 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[(S)-(methoxycarbonylamino)-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylate
• SMILES: COC(=O)N[C@@H](c1ccccc1)c1cccc(OCc2cncc(C(=O)OCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c2)c1
• InChI: InChI=1S/C37H38N4O8/c1-47-37(46)41-34(25-8-3-2-4-9-25)26-10-7-11-28(19-26)49-23-24-18-27(21-39-20-24)36(45)48-17-6-5-16-38-22-32(43)29-12-14-31(42)35-30(29)13-15-33(44)40-35/h2-4,7-15,18-21,32,34,38,42-43H,5-6,16-17,22-23H2,1H3,(H,40,44)(H,41,46)/t32-,34-/m0/s1
• InChIKey: QKVWFAPSHZUXDO-TWJUONSBSA-N
• XLogP: 4.91
• TPSA: 172.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.73
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[(S)-(methoxycarbonylamino)-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylate?

The IUPAC name of 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[(S)-(methoxycarbonylamino)-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylate (CID 144638913) is 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[(S)-(methoxycarbonylamino)-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylate.

What is the SMILES notation for 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[(S)-(methoxycarbonylamino)-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylate?

The canonical SMILES for 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[(S)-(methoxycarbonylamino)-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylate is COC(=O)N[C@@H](c1ccccc1)c1cccc(OCc2cncc(C(=O)OCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c2)c1.

What is the InChIKey of 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[(S)-(methoxycarbonylamino)-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylate?

The InChIKey is QKVWFAPSHZUXDO-TWJUONSBSA-N. The full InChI is InChI=1S/C37H38N4O8/c1-47-37(46)41-34(25-8-3-2-4-9-25)26-10-7-11-28(19-26)49-23-24-18-27(21-39-20-24)36(45)48-17-6-5-16-38-22-32(43)29-12-14-31(42)35-30(29)13-15-33(44)40-35/h2-4,7-15,18-21,32,34,38,42-43H,5-6,16-17,22-23H2,1H3,(H,40,44)(H,41,46)/t32-,34-/m0/s1.

What are the key properties of 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[(S)-(methoxycarbonylamino)-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylate?

4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[(S)-(methoxycarbonylamino)-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylate has a molecular weight of 666.73 g/mol, XLogP of 4.91, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[(S)-(methoxycarbonylamino)-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 144638913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).