[1-[3-[3-[2-[3-[(2R,5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-methylpentyl]phenyl]acetyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C51H54N4O7 — CID 147795278

About [1-[3-[3-[2-[3-[(2R,5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-methylpentyl]phenyl]acetyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[3-[3-[2-[3-[(2R,5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-methylpentyl]phenyl]acetyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 147795278) has the molecular formula C51H54N4O7 and a molecular weight of 835.01 g/mol. Its IUPAC name is [1-[3-[3-[2-[3-[(2R,5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-methylpentyl]phenyl]acetyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[3-[3-[2-[3-[(2R,5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-methylpentyl]phenyl]acetyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 147795278
• Molecular Formula: C51H54N4O7
• Molecular Weight: 835.01 g/mol
• Exact Mass: 834.40
• IUPAC Name: [1-[3-[3-[2-[3-[(2R,5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-methylpentyl]phenyl]acetyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: C[C@H](CC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)Cc1cccc(CC(=O)c2cccc(N(C)C(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)c2)c1
• InChI: InChI=1S/C51H54N4O7/c1-34(18-21-45(56)42-19-22-46(57)50-43(42)20-23-48(59)53-50)30-35-10-8-11-36(31-35)32-47(58)38-14-9-15-39(33-38)54(2)49(60)26-29-55-27-24-40(25-28-55)62-51(61)52-44-17-7-6-16-41(44)37-12-4-3-5-13-37/h3-17,19-20,22-23,31,33-34,40,45,56-57H,18,21,24-30,32H2,1-2H3,(H,52,61)(H,53,59)/t34-,45+/m1/s1
• InChIKey: HKLBAAXYQJSYIY-VOQPLDRKSA-N
• XLogP: 9.08
• TPSA: 152.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.01
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[3-[3-[2-[3-[(2R,5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-methylpentyl]phenyl]acetyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[3-[3-[2-[3-[(2R,5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-methylpentyl]phenyl]acetyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 147795278) is [1-[3-[3-[2-[3-[(2R,5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-methylpentyl]phenyl]acetyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[3-[3-[2-[3-[(2R,5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-methylpentyl]phenyl]acetyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[3-[3-[2-[3-[(2R,5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-methylpentyl]phenyl]acetyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is C[C@H](CC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)Cc1cccc(CC(=O)c2cccc(N(C)C(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)c2)c1.

What is the InChIKey of [1-[3-[3-[2-[3-[(2R,5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-methylpentyl]phenyl]acetyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is HKLBAAXYQJSYIY-VOQPLDRKSA-N. The full InChI is InChI=1S/C51H54N4O7/c1-34(18-21-45(56)42-19-22-46(57)50-43(42)20-23-48(59)53-50)30-35-10-8-11-36(31-35)32-47(58)38-14-9-15-39(33-38)54(2)49(60)26-29-55-27-24-40(25-28-55)62-51(61)52-44-17-7-6-16-41(44)37-12-4-3-5-13-37/h3-17,19-20,22-23,31,33-34,40,45,56-57H,18,21,24-30,32H2,1-2H3,(H,52,61)(H,53,59)/t34-,45+/m1/s1.

What are the key properties of [1-[3-[3-[2-[3-[(2R,5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-methylpentyl]phenyl]acetyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[3-[3-[2-[3-[(2R,5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-methylpentyl]phenyl]acetyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 835.01 g/mol, XLogP of 9.08, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[3-[2-[3-[(2R,5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)-2-methylpentyl]phenyl]acetyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 147795278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).