[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[2-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamate

C42H44ClN5O8 — CID 90201187

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[2-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[2-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamate (PubChem CID 90201187) has the molecular formula C42H44ClN5O8 and a molecular weight of 782.29 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[2-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[2-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamate
• PubChem CID: 90201187
• Molecular Formula: C42H44ClN5O8
• Molecular Weight: 782.29 g/mol
• Exact Mass: 781.29
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[2-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamate
• SMILES: COc1cc(NC(=O)COc2cccc(C(NC(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)c(Cl)cc1CNC[C@@H](O)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C42H44ClN5O8/c1-54-36-20-33(32(43)19-28(36)21-44-22-35(50)30-10-12-34(49)41-31(30)11-13-38(51)46-41)45-39(52)24-55-29-9-5-8-27(18-29)40(26-6-3-2-4-7-26)47-42(53)56-37-23-48-16-14-25(37)15-17-48/h2-13,18-20,25,35,37,40,44,49-50H,14-17,21-24H2,1H3,(H,45,52)(H,46,51)(H,47,53)/t35-,37+,40?/m1/s1
• InChIKey: NTDZYRHVIJCGPG-KUXPDIQDSA-N
• XLogP: 5.65
• TPSA: 174.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.29
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[2-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[2-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamate (CID 90201187) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[2-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[2-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[2-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamate is COc1cc(NC(=O)COc2cccc(C(NC(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)c(Cl)cc1CNC[C@@H](O)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[2-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamate?

The InChIKey is NTDZYRHVIJCGPG-KUXPDIQDSA-N. The full InChI is InChI=1S/C42H44ClN5O8/c1-54-36-20-33(32(43)19-28(36)21-44-22-35(50)30-10-12-34(49)41-31(30)11-13-38(51)46-41)45-39(52)24-55-29-9-5-8-27(18-29)40(26-6-3-2-4-7-26)47-42(53)56-37-23-48-16-14-25(37)15-17-48/h2-13,18-20,25,35,37,40,44,49-50H,14-17,21-24H2,1H3,(H,45,52)(H,46,51)(H,47,53)/t35-,37+,40?/m1/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[2-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[2-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamate has a molecular weight of 782.29 g/mol, XLogP of 5.65, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[2-[2-chloro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-2-oxoethoxy]phenyl]-phenylmethyl]carbamate is sourced from PubChem (CID 90201187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).