[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[2-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylamino]-2-oxoethyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate

C44H49N5O7 — CID 90200972

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[2-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylamino]-2-oxoethyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate (PubChem CID 90200972) has the molecular formula C44H49N5O7 and a molecular weight of 759.90 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[2-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylamino]-2-oxoethyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[2-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylamino]-2-oxoethyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate
• PubChem CID: 90200972
• Molecular Formula: C44H49N5O7
• Molecular Weight: 759.90 g/mol
• Exact Mass: 759.36
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[2-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylamino]-2-oxoethyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate
• SMILES: O=C(Cc1ccc(COc2cccc(C(NC(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)cc1)NCCCNC[C@@H](O)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C44H49N5O7/c50-37-16-14-35(36-15-17-40(52)47-43(36)37)38(51)26-45-20-5-21-46-41(53)24-29-10-12-30(13-11-29)28-55-34-9-4-8-33(25-34)42(32-6-2-1-3-7-32)48-44(54)56-39-27-49-22-18-31(39)19-23-49/h1-4,6-17,25,31,38-39,42,45,50-51H,5,18-24,26-28H2,(H,46,53)(H,47,52)(H,48,54)/t38-,39+,42?/m1/s1
• InChIKey: TWMHIVWRXBZGKU-NRZSUUORSA-N
• XLogP: 5.09
• TPSA: 165.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.90
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[2-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylamino]-2-oxoethyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate (CID 90200972) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[2-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylamino]-2-oxoethyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate.

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

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[2-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylamino]-2-oxoethyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate is O=C(Cc1ccc(COc2cccc(C(NC(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)cc1)NCCCNC[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-[[4-[2-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylamino]-2-oxoethyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate?

The InChIKey is TWMHIVWRXBZGKU-NRZSUUORSA-N. The full InChI is InChI=1S/C44H49N5O7/c50-37-16-14-35(36-15-17-40(52)47-43(36)37)38(51)26-45-20-5-21-46-41(53)24-29-10-12-30(13-11-29)28-55-34-9-4-8-33(25-34)42(32-6-2-1-3-7-32)48-44(54)56-39-27-49-22-18-31(39)19-23-49/h1-4,6-17,25,31,38-39,42,45,50-51H,5,18-24,26-28H2,(H,46,53)(H,47,52)(H,48,54)/t38-,39+,42?/m1/s1.

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[2-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylamino]-2-oxoethyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate has a molecular weight of 759.90 g/mol, XLogP of 5.09, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[2-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propylamino]-2-oxoethyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate is sourced from PubChem (CID 90200972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).