[[3-[[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid

C37H39N3O7 — CID 71093152

About [[3-[[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid

[[3-[[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid (PubChem CID 71093152) has the molecular formula C37H39N3O7 and a molecular weight of 637.73 g/mol. Its IUPAC name is [[3-[[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid.

Molecular Properties

• Compound Name: [[3-[[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
• PubChem CID: 71093152
• Molecular Formula: C37H39N3O7
• Molecular Weight: 637.73 g/mol
• Exact Mass: 637.28
• IUPAC Name: [[3-[[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
• SMILES: O=C(O)NC(c1ccccc1)c1cccc(OCc2cccc(OCCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c2)c1
• InChI: InChI=1S/C37H39N3O7/c41-32-17-15-30(31-16-18-34(43)39-36(31)32)33(42)23-38-19-5-2-6-20-46-28-13-7-9-25(21-28)24-47-29-14-8-12-27(22-29)35(40-37(44)45)26-10-3-1-4-11-26/h1,3-4,7-18,21-22,33,35,38,40-42H,2,5-6,19-20,23-24H2,(H,39,43)(H,44,45)/t33-,35?/m0/s1
• InChIKey: CYYGLVPTMHVLEQ-ITLBEBSESA-N
• XLogP: 6.04
• TPSA: 153.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.73
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[3-[[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid (CID 71093152) is [[3-[[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid.

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

The canonical SMILES for [[3-[[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid is O=C(O)NC(c1ccccc1)c1cccc(OCc2cccc(OCCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c2)c1.

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

The InChIKey is CYYGLVPTMHVLEQ-ITLBEBSESA-N. The full InChI is InChI=1S/C37H39N3O7/c41-32-17-15-30(31-16-18-34(43)39-36(31)32)33(42)23-38-19-5-2-6-20-46-28-13-7-9-25(21-28)24-47-29-14-8-12-27(22-29)35(40-37(44)45)26-10-3-1-4-11-26/h1,3-4,7-18,21-22,33,35,38,40-42H,2,5-6,19-20,23-24H2,(H,39,43)(H,44,45)/t33-,35?/m0/s1.

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

[[3-[[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid has a molecular weight of 637.73 g/mol, XLogP of 6.04, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid is sourced from PubChem (CID 71093152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).