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

C43H52N2O6 — CID 170366107

IUPACnaphthalen-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
SMILESCOc1cc(C)c(OC2CCC(C)(C(=O)OCc3cccc4ccccc34)CC2)cc1C(=O)N[C@H]1[C@@H](C(=O)N[C@H]2CCCC2(C)C)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C43H52N2O6/c1-26-22-35(49-5)33(39(46)45-38-29-16-15-28(23-29)37(38)40(47)44-36-14-9-19-42(36,2)3)24-34(26)51-31-17-20-43(4,21-18-31)41(48)50-25-30-12-8-11-27-10-6-7-13-32(27)30/h6-8,10-13,15-16,22,24,28-29,31,36-38H,9,14,17-21,23,25H2,1-5H3,(H,44,47)(H,45,46)/t28-,29+,31?,36+,37+,38-,43?/m1/s1
InChIKeyODMWXZMSLMNHNY-SKGKMOJJSA-N
MW692.90 g/mol
LogP7.84
Rot. Bonds10

About 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

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 (PubChem CID 170366107) has the molecular formula C43H52N2O6 and a molecular weight of 692.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namenaphthalen-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
PubChem CID170366107
Molecular FormulaC43H52N2O6
Molecular Weight692.90 g/mol
Exact Mass692.38
IUPAC Namenaphthalen-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
SMILESCOc1cc(C)c(OC2CCC(C)(C(=O)OCc3cccc4ccccc34)CC2)cc1C(=O)N[C@H]1[C@@H](C(=O)N[C@H]2CCCC2(C)C)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C43H52N2O6/c1-26-22-35(49-5)33(39(46)45-38-29-16-15-28(23-29)37(38)40(47)44-36-14-9-19-42(36,2)3)24-34(26)51-31-17-20-43(4,21-18-31)41(48)50-25-30-12-8-11-27-10-6-7-13-32(27)30/h6-8,10-13,15-16,22,24,28-29,31,36-38H,9,14,17-21,23,25H2,1-5H3,(H,44,47)(H,45,46)/t28-,29+,31?,36+,37+,38-,43?/m1/s1
InChIKeyODMWXZMSLMNHNY-SKGKMOJJSA-N
XLogP7.84
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.90
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
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
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
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
4-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
CID 163395808
naphthalen-1-ylmethyl 4-[2-fluoro-5-[[2-hydroxy-5-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylate
CID 169090193
iodo 2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxy-4-phosphanylbenzoate
CID 170359896
4-[5-[[3-[(2,2-dimethylcyclopentyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398510
benzyl (1R,3S,4S)-3-[[4-fluoro-2-methoxy-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 163395099
tert-butyl (3S,4R)-4-[[4-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]-3-(methylcarbamoyl)piperidine-1-carboxylate
CID 167397975
iodo 2-methoxy-3-methyl-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate
CID 170361088

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C)c(OC2CCC(C)(C(=O)OCc3cccc4ccccc34)CC2)cc1C(=O)N[C@H]1[C@@H](C(=O)N[C@H]2CCCC2(C)C)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of 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?
The InChIKey is ODMWXZMSLMNHNY-SKGKMOJJSA-N. The full InChI is InChI=1S/C43H52N2O6/c1-26-22-35(49-5)33(39(46)45-38-29-16-15-28(23-29)37(38)40(47)44-36-14-9-19-42(36,2)3)24-34(26)51-31-17-20-43(4,21-18-31)41(48)50-25-30-12-8-11-27-10-6-7-13-32(27)30/h6-8,10-13,15-16,22,24,28-29,31,36-38H,9,14,17-21,23,25H2,1-5H3,(H,44,47)(H,45,46)/t28-,29+,31?,36+,37+,38-,43?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 692.90 g/mol, XLogP of 7.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170366107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).