methyl 2-[(1S,2R,4S)-2-(3-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate

C32H31NO4 — CID 70683735

IUPACmethyl 2-[(1S,2R,4S)-2-(3-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate
SMILESCOC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2cccc(OC)c2)C[C@H]2CC[C@H]1C2
InChIInChI=1S/C32H31NO4/c1-35-26-8-5-7-23(17-26)32(19-21-10-12-24(32)16-21)29-18-27(14-15-28(29)31(34)36-2)37-20-25-13-11-22-6-3-4-9-30(22)33-25/h3-9,11,13-15,17-18,21,24H,10,12,16,19-20H2,1-2H3/t21-,24-,32-/m0/s1
InChIKeyZNSZJAGFNZVYMA-GVFCZYSGSA-N
MW493.60 g/mol
LogP6.72
Rot. Bonds7

About methyl 2-[(1S,2R,4S)-2-(3-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate

methyl 2-[(1S,2R,4S)-2-(3-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate (PubChem CID 70683735) has the molecular formula C32H31NO4 and a molecular weight of 493.60 g/mol. Its IUPAC name is methyl 2-[(1S,2R,4S)-2-(3-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-[(1S,2R,4S)-2-(3-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate
PubChem CID70683735
Molecular FormulaC32H31NO4
Molecular Weight493.60 g/mol
Exact Mass493.23
IUPAC Namemethyl 2-[(1S,2R,4S)-2-(3-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate
SMILESCOC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2cccc(OC)c2)C[C@H]2CC[C@H]1C2
InChIInChI=1S/C32H31NO4/c1-35-26-8-5-7-23(17-26)32(19-21-10-12-24(32)16-21)29-18-27(14-15-28(29)31(34)36-2)37-20-25-13-11-22-6-3-4-9-30(22)33-25/h3-9,11,13-15,17-18,21,24H,10,12,16,19-20H2,1-2H3/t21-,24-,32-/m0/s1
InChIKeyZNSZJAGFNZVYMA-GVFCZYSGSA-N
XLogP6.72
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2R,4S)-2-(3-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate?
The IUPAC name of methyl 2-[(1S,2R,4S)-2-(3-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate (CID 70683735) is methyl 2-[(1S,2R,4S)-2-(3-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate.
What is the SMILES notation for methyl 2-[(1S,2R,4S)-2-(3-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate?
The canonical SMILES for methyl 2-[(1S,2R,4S)-2-(3-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate is COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2cccc(OC)c2)C[C@H]2CC[C@H]1C2.
What is the InChIKey of methyl 2-[(1S,2R,4S)-2-(3-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate?
The InChIKey is ZNSZJAGFNZVYMA-GVFCZYSGSA-N. The full InChI is InChI=1S/C32H31NO4/c1-35-26-8-5-7-23(17-26)32(19-21-10-12-24(32)16-21)29-18-27(14-15-28(29)31(34)36-2)37-20-25-13-11-22-6-3-4-9-30(22)33-25/h3-9,11,13-15,17-18,21,24H,10,12,16,19-20H2,1-2H3/t21-,24-,32-/m0/s1.
What are the key properties of methyl 2-[(1S,2R,4S)-2-(3-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate?
methyl 2-[(1S,2R,4S)-2-(3-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate has a molecular weight of 493.60 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2R,4S)-2-(3-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate is sourced from PubChem (CID 70683735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).