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

C41H56N2O8 — CID 71013688

IUPACmethyl (3S)-3-[1-[(1R,7R)-4-methyl-3-oxo-7-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-4-[1-[(1R,7R)-4-methyl-3-oxo-7-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl]butanoate
SMILESCOC(=O)CC(CC1CCN(C(=O)[C@]23CCC(C)(C(=O)O2)[C@H]3C(C)C)CC1)C1Cc2ccccc2N(C(=O)[C@]23CCC(C)(C(=O)O2)[C@H]3C(C)C)C1
InChIInChI=1S/C41H56N2O8/c1-24(2)32-38(5)14-16-40(32,50-36(38)47)34(45)42-18-12-26(13-19-42)20-28(22-31(44)49-7)29-21-27-10-8-9-11-30(27)43(23-29)35(46)41-17-15-39(6,37(48)51-41)33(41)25(3)4/h8-11,24-26,28-29,32-33H,12-23H2,1-7H3/t28?,29?,32-,33-,38?,39?,40-,41-/m1/s1
InChIKeyOZOSBDFTGXEVRY-WALDYSPNSA-N
MW704.90 g/mol
LogP5.74
Rot. Bonds9

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

methyl (3S)-3-[1-[(1R,7R)-4-methyl-3-oxo-7-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-4-[1-[(1R,7R)-4-methyl-3-oxo-7-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl]butanoate (PubChem CID 71013688) has the molecular formula C41H56N2O8 and a molecular weight of 704.90 g/mol. Its IUPAC name is methyl (3S)-3-[1-[(1R,7R)-4-methyl-3-oxo-7-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-4-[1-[(1R,7R)-4-methyl-3-oxo-7-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl]butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[1-[(1R,7R)-4-methyl-3-oxo-7-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-4-[1-[(1R,7R)-4-methyl-3-oxo-7-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl]butanoate
PubChem CID71013688
Molecular FormulaC41H56N2O8
Molecular Weight704.90 g/mol
Exact Mass704.40
IUPAC Namemethyl (3S)-3-[1-[(1R,7R)-4-methyl-3-oxo-7-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-4-[1-[(1R,7R)-4-methyl-3-oxo-7-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl]butanoate
SMILESCOC(=O)CC(CC1CCN(C(=O)[C@]23CCC(C)(C(=O)O2)[C@H]3C(C)C)CC1)C1Cc2ccccc2N(C(=O)[C@]23CCC(C)(C(=O)O2)[C@H]3C(C)C)C1
InChIInChI=1S/C41H56N2O8/c1-24(2)32-38(5)14-16-40(32,50-36(38)47)34(45)42-18-12-26(13-19-42)20-28(22-31(44)49-7)29-21-27-10-8-9-11-30(27)43(23-29)35(46)41-17-15-39(6,37(48)51-41)33(41)25(3)4/h8-11,24-26,28-29,32-33H,12-23H2,1-7H3/t28?,29?,32-,33-,38?,39?,40-,41-/m1/s1
InChIKeyOZOSBDFTGXEVRY-WALDYSPNSA-N
XLogP5.74
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.90
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (3S)-3-[1-[(1R,7R)-4-methyl-3-oxo-7-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-4-[1-[(1R,7R)-4-methyl-3-oxo-7-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

4-(3,4-dihydro-2H-quinoline-1-carbonyl)-1,7,7-trimethyl-3-oxabicyclo[2.2.1]heptan-2-one
CID 2898173
1-[(6-fluoro-2-methyl-3,4-dihydro-1(2H)-quinolinyl)carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 2946486
(1S,4S)-4,7,7-trimethyl-1-(2-methylindoline-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
CID 2898180
4-[1-(4,7,7-Trimethyl-3-oxo-2-oxa-bicyclo[2.2.1]heptane-1-carbonyl)-piperidin-4-yl]-3-[1-(4,7,7-trimethyl-3-oxo-2-oxa-bicyclo[2.2.1]heptane-1-carbonyl)-1,2,3,4-tetrahydro-quinolin-3-yl]-butyric acid methyl ester
CID 139090620
(1R,4S)-1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 7123928
(1R,4S)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 7123929
(1S,4R)-1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 25728502
(1S,4R)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 25728503
(1S,4S)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 50937524
(1S,4S)-1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 50937525
(1R,4R)-1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 99721749
(1R,4R)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 99721750

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[1-[(1R,7R)-4-methyl-3-oxo-7-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-4-[1-[(1R,7R)-4-methyl-3-oxo-7-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl]butanoate?
The IUPAC name of methyl (3S)-3-[1-[(1R,7R)-4-methyl-3-oxo-7-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-4-[1-[(1R,7R)-4-methyl-3-oxo-7-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl]butanoate (CID 71013688) is methyl (3S)-3-[1-[(1R,7R)-4-methyl-3-oxo-7-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-4-[1-[(1R,7R)-4-methyl-3-oxo-7-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl]butanoate.
What is the SMILES notation for methyl (3S)-3-[1-[(1R,7R)-4-methyl-3-oxo-7-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-4-[1-[(1R,7R)-4-methyl-3-oxo-7-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl]butanoate?
The canonical SMILES for methyl (3S)-3-[1-[(1R,7R)-4-methyl-3-oxo-7-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-4-[1-[(1R,7R)-4-methyl-3-oxo-7-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl]butanoate is COC(=O)CC(CC1CCN(C(=O)[C@]23CCC(C)(C(=O)O2)[C@H]3C(C)C)CC1)C1Cc2ccccc2N(C(=O)[C@]23CCC(C)(C(=O)O2)[C@H]3C(C)C)C1.
What is the InChIKey of methyl (3S)-3-[1-[(1R,7R)-4-methyl-3-oxo-7-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-4-[1-[(1R,7R)-4-methyl-3-oxo-7-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl]butanoate?
The InChIKey is OZOSBDFTGXEVRY-WALDYSPNSA-N. The full InChI is InChI=1S/C41H56N2O8/c1-24(2)32-38(5)14-16-40(32,50-36(38)47)34(45)42-18-12-26(13-19-42)20-28(22-31(44)49-7)29-21-27-10-8-9-11-30(27)43(23-29)35(46)41-17-15-39(6,37(48)51-41)33(41)25(3)4/h8-11,24-26,28-29,32-33H,12-23H2,1-7H3/t28?,29?,32-,33-,38?,39?,40-,41-/m1/s1.
What are the key properties of methyl (3S)-3-[1-[(1R,7R)-4-methyl-3-oxo-7-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-4-[1-[(1R,7R)-4-methyl-3-oxo-7-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl]butanoate?
methyl (3S)-3-[1-[(1R,7R)-4-methyl-3-oxo-7-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-4-[1-[(1R,7R)-4-methyl-3-oxo-7-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl]butanoate has a molecular weight of 704.90 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[1-[(1R,7R)-4-methyl-3-oxo-7-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carbonyl]-3,4-dihydro-2H-quinolin-3-yl]-4-[1-[(1R,7R)-4-methyl-3-oxo-7-propan-2-yl-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperidin-4-yl]butanoate is sourced from PubChem (CID 71013688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).