methyl 2-[(1S,2R,4S)-2-(3,5-dimethylphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate

C33H33NO3 — CID 70688010

IUPACmethyl 2-[(1S,2R,4S)-2-(3,5-dimethylphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate
SMILESCOC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2cc(C)cc(C)c2)C[C@H]2CC[C@H]1C2
InChIInChI=1S/C33H33NO3/c1-21-14-22(2)16-26(15-21)33(19-23-8-10-25(33)17-23)30-18-28(12-13-29(30)32(35)36-3)37-20-27-11-9-24-6-4-5-7-31(24)34-27/h4-7,9,11-16,18,23,25H,8,10,17,19-20H2,1-3H3/t23-,25-,33+/m0/s1
InChIKeyMLVIXAZWSWHMKK-UCSIYHMKSA-N
MW491.63 g/mol
LogP7.32
Rot. Bonds6

About methyl 2-[(1S,2R,4S)-2-(3,5-dimethylphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate

methyl 2-[(1S,2R,4S)-2-(3,5-dimethylphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate (PubChem CID 70688010) has the molecular formula C33H33NO3 and a molecular weight of 491.63 g/mol. Its IUPAC name is methyl 2-[(1S,2R,4S)-2-(3,5-dimethylphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-[(1S,2R,4S)-2-(3,5-dimethylphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate
PubChem CID70688010
Molecular FormulaC33H33NO3
Molecular Weight491.63 g/mol
Exact Mass491.25
IUPAC Namemethyl 2-[(1S,2R,4S)-2-(3,5-dimethylphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate
SMILESCOC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2cc(C)cc(C)c2)C[C@H]2CC[C@H]1C2
InChIInChI=1S/C33H33NO3/c1-21-14-22(2)16-26(15-21)33(19-23-8-10-25(33)17-23)30-18-28(12-13-29(30)32(35)36-3)37-20-27-11-9-24-6-4-5-7-31(24)34-27/h4-7,9,11-16,18,23,25H,8,10,17,19-20H2,1-3H3/t23-,25-,33+/m0/s1
InChIKeyMLVIXAZWSWHMKK-UCSIYHMKSA-N
XLogP7.32
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 57.32
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-(3,5-dimethylphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate?
The IUPAC name of methyl 2-[(1S,2R,4S)-2-(3,5-dimethylphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate (CID 70688010) is methyl 2-[(1S,2R,4S)-2-(3,5-dimethylphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate.
What is the SMILES notation for methyl 2-[(1S,2R,4S)-2-(3,5-dimethylphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate?
The canonical SMILES for methyl 2-[(1S,2R,4S)-2-(3,5-dimethylphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate is COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2cc(C)cc(C)c2)C[C@H]2CC[C@H]1C2.
What is the InChIKey of methyl 2-[(1S,2R,4S)-2-(3,5-dimethylphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate?
The InChIKey is MLVIXAZWSWHMKK-UCSIYHMKSA-N. The full InChI is InChI=1S/C33H33NO3/c1-21-14-22(2)16-26(15-21)33(19-23-8-10-25(33)17-23)30-18-28(12-13-29(30)32(35)36-3)37-20-27-11-9-24-6-4-5-7-31(24)34-27/h4-7,9,11-16,18,23,25H,8,10,17,19-20H2,1-3H3/t23-,25-,33+/m0/s1.
What are the key properties of methyl 2-[(1S,2R,4S)-2-(3,5-dimethylphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate?
methyl 2-[(1S,2R,4S)-2-(3,5-dimethylphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate has a molecular weight of 491.63 g/mol, XLogP of 7.32, 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-(3,5-dimethylphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate is sourced from PubChem (CID 70688010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).