methane;methyl 2-bromo-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetate;methyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetate;2-[3-[[(3R)-pyrrolidin-3-yl]methoxy]propyl]-5,6,7,8-tetrahydroquinoline

C63H87BrF2N4O8 — CID 158645601

About methane;methyl 2-bromo-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetate;methyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetate;2-[3-[[(3R)-pyrrolidin-3-yl]methoxy]propyl]-5,6,7,8-tetrahydroquinoline

methane;methyl 2-bromo-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetate;methyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetate;2-[3-[[(3R)-pyrrolidin-3-yl]methoxy]propyl]-5,6,7,8-tetrahydroquinoline (PubChem CID 158645601) has the molecular formula C63H87BrF2N4O8 and a molecular weight of 1146.31 g/mol. Its IUPAC name is methane;methyl 2-bromo-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetate;methyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetate;2-[3-[[(3R)-pyrrolidin-3-yl]methoxy]propyl]-5,6,7,8-tetrahydroquinoline.

Molecular Properties

• Compound Name: methane;methyl 2-bromo-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetate;methyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetate;2-[3-[[(3R)-pyrrolidin-3-yl]methoxy]propyl]-5,6,7,8-tetrahydroquinoline
• PubChem CID: 158645601
• Molecular Formula: C63H87BrF2N4O8
• Molecular Weight: 1146.31 g/mol
• Exact Mass: 1144.57
• IUPAC Name: methane;methyl 2-bromo-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetate;methyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetate;2-[3-[[(3R)-pyrrolidin-3-yl]methoxy]propyl]-5,6,7,8-tetrahydroquinoline
• SMILES: C.COC(=O)C(Br)c1cc(F)ccc1[C@@H]1CCCCO1.COC(=O)C(c1cc(F)ccc1[C@@H]1CCCCO1)N1CC[C@@H](COCCCc2ccc3c(n2)CCCC3)C1.c1cc2c(nc1CCCOC[C@@H]1CCNC1)CCCC2
• InChI: InChI=1S/C31H41FN2O4.C17H26N2O.C14H16BrFO3.CH4/c1-36-31(35)30(27-19-24(32)12-14-26(27)29-10-4-5-18-38-29)34-16-15-22(20-34)21-37-17-6-8-25-13-11-23-7-2-3-9-28(23)33-25;1-2-6-17-15(4-1)7-8-16(19-17)5-3-11-20-13-14-9-10-18-12-14;1-18-14(17)13(15)11-8-9(16)5-6-10(11)12-4-2-3-7-19-12;/h11-14,19,22,29-30H,2-10,15-18,20-21H2,1H3;7-8,14,18H,1-6,9-13H2;5-6,8,12-13H,2-4,7H2,1H3;1H4/t22-,29+,30?;14-;12-,13?;/m110./s1
• InChIKey: IAXQZNOYMKHCGA-VTAZNIFESA-N
• XLogP: 12.36
• TPSA: 130.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.31
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;methyl 2-bromo-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetate;methyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetate;2-[3-[[(3R)-pyrrolidin-3-yl]methoxy]propyl]-5,6,7,8-tetrahydroquinoline?

The IUPAC name of methane;methyl 2-bromo-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetate;methyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetate;2-[3-[[(3R)-pyrrolidin-3-yl]methoxy]propyl]-5,6,7,8-tetrahydroquinoline (CID 158645601) is methane;methyl 2-bromo-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetate;methyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetate;2-[3-[[(3R)-pyrrolidin-3-yl]methoxy]propyl]-5,6,7,8-tetrahydroquinoline.

What is the SMILES notation for methane;methyl 2-bromo-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetate;methyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetate;2-[3-[[(3R)-pyrrolidin-3-yl]methoxy]propyl]-5,6,7,8-tetrahydroquinoline?

The canonical SMILES for methane;methyl 2-bromo-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetate;methyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetate;2-[3-[[(3R)-pyrrolidin-3-yl]methoxy]propyl]-5,6,7,8-tetrahydroquinoline is C.COC(=O)C(Br)c1cc(F)ccc1[C@@H]1CCCCO1.COC(=O)C(c1cc(F)ccc1[C@@H]1CCCCO1)N1CC[C@@H](COCCCc2ccc3c(n2)CCCC3)C1.c1cc2c(nc1CCCOC[C@@H]1CCNC1)CCCC2.

What is the InChIKey of methane;methyl 2-bromo-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetate;methyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetate;2-[3-[[(3R)-pyrrolidin-3-yl]methoxy]propyl]-5,6,7,8-tetrahydroquinoline?

The InChIKey is IAXQZNOYMKHCGA-VTAZNIFESA-N. The full InChI is InChI=1S/C31H41FN2O4.C17H26N2O.C14H16BrFO3.CH4/c1-36-31(35)30(27-19-24(32)12-14-26(27)29-10-4-5-18-38-29)34-16-15-22(20-34)21-37-17-6-8-25-13-11-23-7-2-3-9-28(23)33-25;1-2-6-17-15(4-1)7-8-16(19-17)5-3-11-20-13-14-9-10-18-12-14;1-18-14(17)13(15)11-8-9(16)5-6-10(11)12-4-2-3-7-19-12;/h11-14,19,22,29-30H,2-10,15-18,20-21H2,1H3;7-8,14,18H,1-6,9-13H2;5-6,8,12-13H,2-4,7H2,1H3;1H4/t22-,29+,30?;14-;12-,13?;/m110./s1.

What are the key properties of methane;methyl 2-bromo-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetate;methyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetate;2-[3-[[(3R)-pyrrolidin-3-yl]methoxy]propyl]-5,6,7,8-tetrahydroquinoline?

methane;methyl 2-bromo-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetate;methyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetate;2-[3-[[(3R)-pyrrolidin-3-yl]methoxy]propyl]-5,6,7,8-tetrahydroquinoline has a molecular weight of 1146.31 g/mol, XLogP of 12.36, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl 2-bromo-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetate;methyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetate;2-[3-[[(3R)-pyrrolidin-3-yl]methoxy]propyl]-5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 158645601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).