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

C32H31NO3 — CID 70685883

IUPACmethyl 2-[(1S,2R,4S)-2-(3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate
SMILESCOC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2cccc(C)c2)C[C@H]2CC[C@H]1C2
InChIInChI=1S/C32H31NO3/c1-21-6-5-8-24(16-21)32(19-22-10-12-25(32)17-22)29-18-27(14-15-28(29)31(34)35-2)36-20-26-13-11-23-7-3-4-9-30(23)33-26/h3-9,11,13-16,18,22,25H,10,12,17,19-20H2,1-2H3/t22-,25-,32-/m0/s1
InChIKeyOJCLZGDYNMDHIE-PBONVNOTSA-N
MW477.60 g/mol
LogP7.01
Rot. Bonds6

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

methyl 2-[(1S,2R,4S)-2-(3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate (PubChem CID 70685883) has the molecular formula C32H31NO3 and a molecular weight of 477.60 g/mol. Its IUPAC name is methyl 2-[(1S,2R,4S)-2-(3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-[(1S,2R,4S)-2-(3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate
PubChem CID70685883
Molecular FormulaC32H31NO3
Molecular Weight477.60 g/mol
Exact Mass477.23
IUPAC Namemethyl 2-[(1S,2R,4S)-2-(3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate
SMILESCOC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2cccc(C)c2)C[C@H]2CC[C@H]1C2
InChIInChI=1S/C32H31NO3/c1-21-6-5-8-24(16-21)32(19-22-10-12-25(32)17-22)29-18-27(14-15-28(29)31(34)35-2)36-20-26-13-11-23-7-3-4-9-30(23)33-26/h3-9,11,13-16,18,22,25H,10,12,17,19-20H2,1-2H3/t22-,25-,32-/m0/s1
InChIKeyOJCLZGDYNMDHIE-PBONVNOTSA-N
XLogP7.01
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2R,4S)-2-(3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate?
The IUPAC name of methyl 2-[(1S,2R,4S)-2-(3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate (CID 70685883) is methyl 2-[(1S,2R,4S)-2-(3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate.
What is the SMILES notation for methyl 2-[(1S,2R,4S)-2-(3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate?
The canonical SMILES for methyl 2-[(1S,2R,4S)-2-(3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate is COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2cccc(C)c2)C[C@H]2CC[C@H]1C2.
What is the InChIKey of methyl 2-[(1S,2R,4S)-2-(3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate?
The InChIKey is OJCLZGDYNMDHIE-PBONVNOTSA-N. The full InChI is InChI=1S/C32H31NO3/c1-21-6-5-8-24(16-21)32(19-22-10-12-25(32)17-22)29-18-27(14-15-28(29)31(34)35-2)36-20-26-13-11-23-7-3-4-9-30(23)33-26/h3-9,11,13-16,18,22,25H,10,12,17,19-20H2,1-2H3/t22-,25-,32-/m0/s1.
What are the key properties of methyl 2-[(1S,2R,4S)-2-(3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate?
methyl 2-[(1S,2R,4S)-2-(3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate has a molecular weight of 477.60 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2R,4S)-2-(3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate is sourced from PubChem (CID 70685883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).