methanol;methyl (3S)-3-[(3R)-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-4-[1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl]butanoate

C40H56N2O9 — CID 139090620

About methanol;methyl (3S)-3-[(3R)-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-4-[1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl]butanoate

methanol;methyl (3S)-3-[(3R)-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-4-[1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl]butanoate (PubChem CID 139090620) has the molecular formula C40H56N2O9 and a molecular weight of 708.89 g/mol. Its IUPAC name is methanol;methyl (3S)-3-[(3R)-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-4-[1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl]butanoate.

Molecular Properties

• Compound Name: methanol;methyl (3S)-3-[(3R)-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-4-[1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl]butanoate
• PubChem CID: 139090620
• Molecular Formula: C40H56N2O9
• Molecular Weight: 708.89 g/mol
• Exact Mass: 708.40
• IUPAC Name: methanol;methyl (3S)-3-[(3R)-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-4-[1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl]butanoate
• SMILES: CO.COC(=O)CC(CC1CCN(C(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)CC1)[C@H]1Cc2ccccc2N(C(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)C1
• InChI: InChI=1S/C39H52N2O8.CH4O/c1-34(2)36(5)14-16-38(34,48-32(36)45)30(43)40-18-12-24(13-19-40)20-26(22-29(42)47-7)27-21-25-10-8-9-11-28(25)41(23-27)31(44)39-17-15-37(6,33(46)49-39)35(39,3)4;1-2/h8-11,24,26-27H,12-23H2,1-7H3;2H,1H3/t26?,27-,36-,37-,38+,39+;/m0./s1
• InChIKey: HPDISGUXIUYJDR-IBPTXTAWSA-N
• XLogP: 4.85
• TPSA: 139.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.89
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methanol;methyl (3S)-3-[(3R)-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-4-[1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl]butanoate?

The IUPAC name of methanol;methyl (3S)-3-[(3R)-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-4-[1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl]butanoate (CID 139090620) is methanol;methyl (3S)-3-[(3R)-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-4-[1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl]butanoate.

What is the SMILES notation for methanol;methyl (3S)-3-[(3R)-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-4-[1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl]butanoate?

The canonical SMILES for methanol;methyl (3S)-3-[(3R)-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-4-[1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl]butanoate is CO.COC(=O)CC(CC1CCN(C(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)CC1)[C@H]1Cc2ccccc2N(C(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)C1.

What is the InChIKey of methanol;methyl (3S)-3-[(3R)-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-4-[1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl]butanoate?

The InChIKey is HPDISGUXIUYJDR-IBPTXTAWSA-N. The full InChI is InChI=1S/C39H52N2O8.CH4O/c1-34(2)36(5)14-16-38(34,48-32(36)45)30(43)40-18-12-24(13-19-40)20-26(22-29(42)47-7)27-21-25-10-8-9-11-28(25)41(23-27)31(44)39-17-15-37(6,33(46)49-39)35(39,3)4;1-2/h8-11,24,26-27H,12-23H2,1-7H3;2H,1H3/t26?,27-,36-,37-,38+,39+;/m0./s1.

What are the key properties of methanol;methyl (3S)-3-[(3R)-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-4-[1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl]butanoate?

methanol;methyl (3S)-3-[(3R)-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-4-[1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl]butanoate has a molecular weight of 708.89 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methanol;methyl (3S)-3-[(3R)-1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-4-[1-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl]butanoate is sourced from PubChem (CID 139090620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).