naphthalen-1-ylmethyl 4-[2-cyano-5-[[(1R,2R,3S,4S)-3-(2,2-dimethylpropylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate

C41H47N3O6 — CID 169090181

IUPACnaphthalen-1-ylmethyl 4-[2-cyano-5-[[(1R,2R,3S,4S)-3-(2,2-dimethylpropylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate
SMILESCOc1cc(C#N)c(OC2CCC(C)(C(=O)OCc3cccc4ccccc34)CC2)cc1C(=O)N[C@H]1[C@@H](C(=O)NCC(C)(C)C)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C41H47N3O6/c1-40(2,3)24-43-38(46)35-26-13-14-27(19-26)36(35)44-37(45)32-21-33(29(22-42)20-34(32)48-5)50-30-15-17-41(4,18-16-30)39(47)49-23-28-11-8-10-25-9-6-7-12-31(25)28/h6-14,20-21,26-27,30,35-36H,15-19,23-24H2,1-5H3,(H,43,46)(H,44,45)/t26-,27+,30?,35+,36-,41?/m1/s1
InChIKeyZVDVKNQHQDCVKC-XEHVLUEESA-N
MW677.84 g/mol
LogP6.87
Rot. Bonds10

About naphthalen-1-ylmethyl 4-[2-cyano-5-[[(1R,2R,3S,4S)-3-(2,2-dimethylpropylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate

naphthalen-1-ylmethyl 4-[2-cyano-5-[[(1R,2R,3S,4S)-3-(2,2-dimethylpropylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate (PubChem CID 169090181) has the molecular formula C41H47N3O6 and a molecular weight of 677.84 g/mol. Its IUPAC name is naphthalen-1-ylmethyl 4-[2-cyano-5-[[(1R,2R,3S,4S)-3-(2,2-dimethylpropylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl 4-[2-cyano-5-[[(1R,2R,3S,4S)-3-(2,2-dimethylpropylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate
PubChem CID169090181
Molecular FormulaC41H47N3O6
Molecular Weight677.84 g/mol
Exact Mass677.35
IUPAC Namenaphthalen-1-ylmethyl 4-[2-cyano-5-[[(1R,2R,3S,4S)-3-(2,2-dimethylpropylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate
SMILESCOc1cc(C#N)c(OC2CCC(C)(C(=O)OCc3cccc4ccccc34)CC2)cc1C(=O)N[C@H]1[C@@H](C(=O)NCC(C)(C)C)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C41H47N3O6/c1-40(2,3)24-43-38(46)35-26-13-14-27(19-26)36(35)44-37(45)32-21-33(29(22-42)20-34(32)48-5)50-30-15-17-41(4,18-16-30)39(47)49-23-28-11-8-10-25-9-6-7-12-31(25)28/h6-14,20-21,26-27,30,35-36H,15-19,23-24H2,1-5H3,(H,43,46)(H,44,45)/t26-,27+,30?,35+,36-,41?/m1/s1
InChIKeyZVDVKNQHQDCVKC-XEHVLUEESA-N
XLogP6.87
TPSA126.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.84
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,2S,3R,4S)-3-[[4-cyano-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 170360264
naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-[[(1R,2R,3S,4S)-3-[(1-methoxycyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylate
CID 163396064
methyl 3-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 167111107
naphthalen-1-ylmethyl 4-[5-[[(1R,2R,3S,4S)-3-[[(1S)-2,2-dimethylcyclopentyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxy-2-methylphenoxy]-1-methylcyclohexane-1-carboxylate
CID 170366107
naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.2]oct-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylate
CID 167398145
4-[2-cyano-5-[[(1S,2R,3S,4R)-3-[(2-fluoro-2-methylpropyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167110849
4-[2-cyano-5-[[(1S,2R,3S,4R)-3-(2,2-difluoropropylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398033
naphthalen-1-ylmethyl 4-[2-fluoro-5-[[2-hydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate
CID 169090193
4-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
CID 163395808
(1R,2S,3R,4S)-3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 163395875
4-[2-cyano-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclopropyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398210
3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 163395980

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl 4-[2-cyano-5-[[(1R,2R,3S,4S)-3-(2,2-dimethylpropylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate?
The IUPAC name of naphthalen-1-ylmethyl 4-[2-cyano-5-[[(1R,2R,3S,4S)-3-(2,2-dimethylpropylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate (CID 169090181) is naphthalen-1-ylmethyl 4-[2-cyano-5-[[(1R,2R,3S,4S)-3-(2,2-dimethylpropylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for naphthalen-1-ylmethyl 4-[2-cyano-5-[[(1R,2R,3S,4S)-3-(2,2-dimethylpropylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for naphthalen-1-ylmethyl 4-[2-cyano-5-[[(1R,2R,3S,4S)-3-(2,2-dimethylpropylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate is COc1cc(C#N)c(OC2CCC(C)(C(=O)OCc3cccc4ccccc34)CC2)cc1C(=O)N[C@H]1[C@@H](C(=O)NCC(C)(C)C)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of naphthalen-1-ylmethyl 4-[2-cyano-5-[[(1R,2R,3S,4S)-3-(2,2-dimethylpropylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate?
The InChIKey is ZVDVKNQHQDCVKC-XEHVLUEESA-N. The full InChI is InChI=1S/C41H47N3O6/c1-40(2,3)24-43-38(46)35-26-13-14-27(19-26)36(35)44-37(45)32-21-33(29(22-42)20-34(32)48-5)50-30-15-17-41(4,18-16-30)39(47)49-23-28-11-8-10-25-9-6-7-12-31(25)28/h6-14,20-21,26-27,30,35-36H,15-19,23-24H2,1-5H3,(H,43,46)(H,44,45)/t26-,27+,30?,35+,36-,41?/m1/s1.
What are the key properties of naphthalen-1-ylmethyl 4-[2-cyano-5-[[(1R,2R,3S,4S)-3-(2,2-dimethylpropylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate?
naphthalen-1-ylmethyl 4-[2-cyano-5-[[(1R,2R,3S,4S)-3-(2,2-dimethylpropylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate has a molecular weight of 677.84 g/mol, XLogP of 6.87, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl 4-[2-cyano-5-[[(1R,2R,3S,4S)-3-(2,2-dimethylpropylcarbamoyl)-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 169090181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).