4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 2-[[4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoyl]amino]-3-(4-methoxyphenyl)propanoate

C54H59N5O10 — CID 134279935

About 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 2-[[4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoyl]amino]-3-(4-methoxyphenyl)propanoate

4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 2-[[4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoyl]amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 134279935) has the molecular formula C54H59N5O10 and a molecular weight of 938.09 g/mol. Its IUPAC name is 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 2-[[4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoyl]amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

• Compound Name: 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 2-[[4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoyl]amino]-3-(4-methoxyphenyl)propanoate
• PubChem CID: 134279935
• Molecular Formula: C54H59N5O10
• Molecular Weight: 938.09 g/mol
• Exact Mass: 937.43
• IUPAC Name: 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 2-[[4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoyl]amino]-3-(4-methoxyphenyl)propanoate
• SMILES: COc1ccc(CC(NC(=O)c2ccc(COc3cccc([C@@H](NC(=O)OC4CN5CCC4CC5)c4ccccc4)c3)cc2)C(=O)OCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
• InChI: InChI=1S/C54H59N5O10/c1-66-41-18-14-35(15-19-41)30-45(53(64)67-29-6-5-26-55-32-47(61)43-20-22-46(60)51-44(43)21-23-49(62)57-51)56-52(63)39-16-12-36(13-17-39)34-68-42-11-7-10-40(31-42)50(38-8-3-2-4-9-38)58-54(65)69-48-33-59-27-24-37(48)25-28-59/h2-4,7-23,31,37,45,47-48,50,55,60-61H,5-6,24-30,32-34H2,1H3,(H,56,63)(H,57,62)(H,58,65)/t45?,47?,48?,50-/m0/s1
• InChIKey: CJVHXJWTVRALOE-ISYPHRTRSA-N
• XLogP: 6.72
• TPSA: 200.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	938.09
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 2-[[4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoyl]amino]-3-(4-methoxyphenyl)propanoate?

The IUPAC name of 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 2-[[4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoyl]amino]-3-(4-methoxyphenyl)propanoate (CID 134279935) is 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 2-[[4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoyl]amino]-3-(4-methoxyphenyl)propanoate.

What is the SMILES notation for 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 2-[[4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoyl]amino]-3-(4-methoxyphenyl)propanoate?

The canonical SMILES for 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 2-[[4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoyl]amino]-3-(4-methoxyphenyl)propanoate is COc1ccc(CC(NC(=O)c2ccc(COc3cccc([C@@H](NC(=O)OC4CN5CCC4CC5)c4ccccc4)c3)cc2)C(=O)OCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.

What is the InChIKey of 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 2-[[4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoyl]amino]-3-(4-methoxyphenyl)propanoate?

The InChIKey is CJVHXJWTVRALOE-ISYPHRTRSA-N. The full InChI is InChI=1S/C54H59N5O10/c1-66-41-18-14-35(15-19-41)30-45(53(64)67-29-6-5-26-55-32-47(61)43-20-22-46(60)51-44(43)21-23-49(62)57-51)56-52(63)39-16-12-36(13-17-39)34-68-42-11-7-10-40(31-42)50(38-8-3-2-4-9-38)58-54(65)69-48-33-59-27-24-37(48)25-28-59/h2-4,7-23,31,37,45,47-48,50,55,60-61H,5-6,24-30,32-34H2,1H3,(H,56,63)(H,57,62)(H,58,65)/t45?,47?,48?,50-/m0/s1.

What are the key properties of 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 2-[[4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoyl]amino]-3-(4-methoxyphenyl)propanoate?

4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 2-[[4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoyl]amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 938.09 g/mol, XLogP of 6.72, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 2-[[4-[[3-[(S)-(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]benzoyl]amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 134279935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).