6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl N-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylphenyl]methyl]carbamate

C43H46N6O7S — CID 123309456

About 6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl N-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylphenyl]methyl]carbamate

6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl N-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylphenyl]methyl]carbamate (PubChem CID 123309456) has the molecular formula C43H46N6O7S and a molecular weight of 790.94 g/mol. Its IUPAC name is 6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl N-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylphenyl]methyl]carbamate.

Molecular Properties

• Compound Name: 6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl N-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylphenyl]methyl]carbamate
• PubChem CID: 123309456
• Molecular Formula: C43H46N6O7S
• Molecular Weight: 790.94 g/mol
• Exact Mass: 790.31
• IUPAC Name: 6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl N-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylphenyl]methyl]carbamate
• SMILES: COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(Sc4cccc(CNC(=O)OCCCCCCNCC(O)c5ccc(O)c6[nH]c(=O)ccc56)c4)cc23)c1
• InChI: InChI=1S/C43H46N6O7S/c1-26-19-31(22-34-39(26)46-24-35(42(44)53)40(34)48-28-10-8-11-29(21-28)55-2)57-30-12-7-9-27(20-30)23-47-43(54)56-18-6-4-3-5-17-45-25-37(51)32-13-15-36(50)41-33(32)14-16-38(52)49-41/h7-16,19-22,24,37,45,50-51H,3-6,17-18,23,25H2,1-2H3,(H2,44,53)(H,46,48)(H,47,54)(H,49,52)
• InChIKey: PICOIHOYCSQICZ-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 200.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	790.94
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl N-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylphenyl]methyl]carbamate?

The IUPAC name of 6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl N-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylphenyl]methyl]carbamate (CID 123309456) is 6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl N-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylphenyl]methyl]carbamate.

What is the SMILES notation for 6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl N-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylphenyl]methyl]carbamate?

The canonical SMILES for 6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl N-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylphenyl]methyl]carbamate is COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(Sc4cccc(CNC(=O)OCCCCCCNCC(O)c5ccc(O)c6[nH]c(=O)ccc56)c4)cc23)c1.

What is the InChIKey of 6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl N-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylphenyl]methyl]carbamate?

The InChIKey is PICOIHOYCSQICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N6O7S/c1-26-19-31(22-34-39(26)46-24-35(42(44)53)40(34)48-28-10-8-11-29(21-28)55-2)57-30-12-7-9-27(20-30)23-47-43(54)56-18-6-4-3-5-17-45-25-37(51)32-13-15-36(50)41-33(32)14-16-38(52)49-41/h7-16,19-22,24,37,45,50-51H,3-6,17-18,23,25H2,1-2H3,(H2,44,53)(H,46,48)(H,47,54)(H,49,52).

What are the key properties of 6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl N-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylphenyl]methyl]carbamate?

6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl N-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylphenyl]methyl]carbamate has a molecular weight of 790.94 g/mol, XLogP of 7.20, 18 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexyl N-[[3-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]sulfanylphenyl]methyl]carbamate is sourced from PubChem (CID 123309456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).