1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[3-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidine-1-carbonyl]-1-methylpyrazol-5-yl]methoxy]phenyl]-phenylmethyl]carbamate

C44H51N7O7 — CID 90198337

About 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[3-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidine-1-carbonyl]-1-methylpyrazol-5-yl]methoxy]phenyl]-phenylmethyl]carbamate

1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[3-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidine-1-carbonyl]-1-methylpyrazol-5-yl]methoxy]phenyl]-phenylmethyl]carbamate (PubChem CID 90198337) has the molecular formula C44H51N7O7 and a molecular weight of 789.93 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[3-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidine-1-carbonyl]-1-methylpyrazol-5-yl]methoxy]phenyl]-phenylmethyl]carbamate.

Molecular Properties

• Compound Name: 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[3-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidine-1-carbonyl]-1-methylpyrazol-5-yl]methoxy]phenyl]-phenylmethyl]carbamate
• PubChem CID: 90198337
• Molecular Formula: C44H51N7O7
• Molecular Weight: 789.93 g/mol
• Exact Mass: 789.38
• IUPAC Name: 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[3-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidine-1-carbonyl]-1-methylpyrazol-5-yl]methoxy]phenyl]-phenylmethyl]carbamate
• SMILES: Cn1nc(C(=O)N2CCC(CNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)CC2)cc1COc1cccc([C@@H](NC(=O)OC2CN3CCC2CC3)c2ccccc2)c1
• InChI: InChI=1S/C44H51N7O7/c1-49-32(27-57-33-9-5-8-31(22-33)41(30-6-3-2-4-7-30)47-44(56)58-39-26-50-18-16-29(39)17-19-50)23-36(48-49)43(55)51-20-14-28(15-21-51)24-45-25-38(53)34-10-12-37(52)42-35(34)11-13-40(54)46-42/h2-13,22-23,28-29,38-39,41,45,52-53H,14-21,24-27H2,1H3,(H,46,54)(H,47,56)/t38?,39?,41-/m0/s1
• InChIKey: RECOAKQNCLLJDU-PDYHJIPPSA-N
• XLogP: 4.63
• TPSA: 174.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.93
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[3-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidine-1-carbonyl]-1-methylpyrazol-5-yl]methoxy]phenyl]-phenylmethyl]carbamate (CID 90198337) is 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[3-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidine-1-carbonyl]-1-methylpyrazol-5-yl]methoxy]phenyl]-phenylmethyl]carbamate.

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

The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[3-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidine-1-carbonyl]-1-methylpyrazol-5-yl]methoxy]phenyl]-phenylmethyl]carbamate is Cn1nc(C(=O)N2CCC(CNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)CC2)cc1COc1cccc([C@@H](NC(=O)OC2CN3CCC2CC3)c2ccccc2)c1.

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

The InChIKey is RECOAKQNCLLJDU-PDYHJIPPSA-N. The full InChI is InChI=1S/C44H51N7O7/c1-49-32(27-57-33-9-5-8-31(22-33)41(30-6-3-2-4-7-30)47-44(56)58-39-26-50-18-16-29(39)17-19-50)23-36(48-49)43(55)51-20-14-28(15-21-51)24-45-25-38(53)34-10-12-37(52)42-35(34)11-13-40(54)46-42/h2-13,22-23,28-29,38-39,41,45,52-53H,14-21,24-27H2,1H3,(H,46,54)(H,47,56)/t38?,39?,41-/m0/s1.

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

1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[3-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidine-1-carbonyl]-1-methylpyrazol-5-yl]methoxy]phenyl]-phenylmethyl]carbamate has a molecular weight of 789.93 g/mol, XLogP of 4.63, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[3-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]piperidine-1-carbonyl]-1-methylpyrazol-5-yl]methoxy]phenyl]-phenylmethyl]carbamate is sourced from PubChem (CID 90198337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).