[5-[3-[2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-5-oxopentyl]carbamic acid

C45H56N4O6Si — CID 66770159

About [5-[3-[2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-5-oxopentyl]carbamic acid

[5-[3-[2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-5-oxopentyl]carbamic acid (PubChem CID 66770159) has the molecular formula C45H56N4O6Si and a molecular weight of 777.05 g/mol. Its IUPAC name is [5-[3-[2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-5-oxopentyl]carbamic acid.

Molecular Properties

• Compound Name: [5-[3-[2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-5-oxopentyl]carbamic acid
• PubChem CID: 66770159
• Molecular Formula: C45H56N4O6Si
• Molecular Weight: 777.05 g/mol
• Exact Mass: 776.40
• IUPAC Name: [5-[3-[2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-5-oxopentyl]carbamic acid
• SMILES: CC(C)(C)[Si](C)(C)OC(CN(CCc1cccc(NC(=O)CCCCNC(=O)O)c1)Cc1ccccc1)c1ccc(OCc2ccccc2)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C45H56N4O6Si/c1-45(2,3)56(4,5)55-40(37-22-24-39(43-38(37)23-25-42(51)48-43)54-32-35-17-10-7-11-18-35)31-49(30-34-15-8-6-9-16-34)28-26-33-19-14-20-36(29-33)47-41(50)21-12-13-27-46-44(52)53/h6-11,14-20,22-25,29,40,46H,12-13,21,26-28,30-32H2,1-5H3,(H,47,50)(H,48,51)(H,52,53)
• InChIKey: MQNVZACAGIGXOB-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 132.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.05
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[3-[2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-5-oxopentyl]carbamic acid?

The IUPAC name of [5-[3-[2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-5-oxopentyl]carbamic acid (CID 66770159) is [5-[3-[2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-5-oxopentyl]carbamic acid.

What is the SMILES notation for [5-[3-[2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-5-oxopentyl]carbamic acid?

The canonical SMILES for [5-[3-[2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-5-oxopentyl]carbamic acid is CC(C)(C)[Si](C)(C)OC(CN(CCc1cccc(NC(=O)CCCCNC(=O)O)c1)Cc1ccccc1)c1ccc(OCc2ccccc2)c2[nH]c(=O)ccc12.

What is the InChIKey of [5-[3-[2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-5-oxopentyl]carbamic acid?

The InChIKey is MQNVZACAGIGXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56N4O6Si/c1-45(2,3)56(4,5)55-40(37-22-24-39(43-38(37)23-25-42(51)48-43)54-32-35-17-10-7-11-18-35)31-49(30-34-15-8-6-9-16-34)28-26-33-19-14-20-36(29-33)47-41(50)21-12-13-27-46-44(52)53/h6-11,14-20,22-25,29,40,46H,12-13,21,26-28,30-32H2,1-5H3,(H,47,50)(H,48,51)(H,52,53).

What are the key properties of [5-[3-[2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-5-oxopentyl]carbamic acid?

[5-[3-[2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-5-oxopentyl]carbamic acid has a molecular weight of 777.05 g/mol, XLogP of 9.29, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-5-oxopentyl]carbamic acid is sourced from PubChem (CID 66770159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).