[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate

C33H39NO4 — CID 10673356

IUPAC[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate
SMILESCCCN(C(=O)CC(=O)O[C@@H]1[C@H]2CC[C@@](C)([C@@H]1c1cccc3ccccc13)C2(C)C)c1ccc(OC)cc1
InChIInChI=1S/C33H39NO4/c1-6-20-34(23-14-16-24(37-5)17-15-23)28(35)21-29(36)38-31-27-18-19-33(4,32(27,2)3)30(31)26-13-9-11-22-10-7-8-12-25(22)26/h7-17,27,30-31H,6,18-21H2,1-5H3/t27-,30-,31-,33+/m1/s1
InChIKeyLLIOFRDNYWZJQN-LLUUOYBGSA-N
MW513.68 g/mol
LogP7.13
Rot. Bonds8

About [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate

[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate (PubChem CID 10673356) has the molecular formula C33H39NO4 and a molecular weight of 513.68 g/mol. Its IUPAC name is [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate.

Molecular Properties

Compound Name[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate
PubChem CID10673356
Molecular FormulaC33H39NO4
Molecular Weight513.68 g/mol
Exact Mass513.29
IUPAC Name[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate
SMILESCCCN(C(=O)CC(=O)O[C@@H]1[C@H]2CC[C@@](C)([C@@H]1c1cccc3ccccc13)C2(C)C)c1ccc(OC)cc1
InChIInChI=1S/C33H39NO4/c1-6-20-34(23-14-16-24(37-5)17-15-23)28(35)21-29(36)38-31-27-18-19-33(4,32(27,2)3)30(31)26-13-9-11-22-10-7-8-12-25(22)26/h7-17,27,30-31H,6,18-21H2,1-5H3/t27-,30-,31-,33+/m1/s1
InChIKeyLLIOFRDNYWZJQN-LLUUOYBGSA-N
XLogP7.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate with MolForge

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Related Compounds

[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-(4-methoxy-N-propylanilino)-3-oxopropanoate
CID 135501156
[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate
CID 10577670
[(1R,2S,3R,4R)-4,7,7-trimethyl-3-naphthalen-2-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-(4-methoxy-N-propylanilino)-3-oxopropanoate
CID 135528147
[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(cyclohexylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate
CID 11071961
4-butyl-1-(4-methoxyphenyl)-3-[(1S,2R,3R,4R)-4,7,7-trimethyl-3-naphthalen-1-ylbicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-one
CID 102122089
[(4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (3S,5R)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate
CID 57020716
ethyl 3-(N-(2-ethoxy-2-oxoethyl)-4-methoxyanilino)-3-oxopropanoate
CID 46398234
cis-methyl (1S,2S)-1-methyl-2-naphthalen-1-ylcyclopropane-1-carboxylate
CID 11184053
N-(4-methoxyphenyl)-N-[3-(methylamino)propyl]benzamide
CID 14872039
dimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate
CID 132540327
ethyl 3-(N-cyclopropyl-4-methoxyanilino)-3-sulfanylidenepropanoate
CID 10589826
N-(anthracen-9-ylmethyl)-N-(4-methoxyphenyl)cyclobutanecarboxamide
CID 42697707

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate?
The IUPAC name of [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate (CID 10673356) is [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate.
What is the SMILES notation for [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate?
The canonical SMILES for [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate is CCCN(C(=O)CC(=O)O[C@@H]1[C@H]2CC[C@@](C)([C@@H]1c1cccc3ccccc13)C2(C)C)c1ccc(OC)cc1.
What is the InChIKey of [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate?
The InChIKey is LLIOFRDNYWZJQN-LLUUOYBGSA-N. The full InChI is InChI=1S/C33H39NO4/c1-6-20-34(23-14-16-24(37-5)17-15-23)28(35)21-29(36)38-31-27-18-19-33(4,32(27,2)3)30(31)26-13-9-11-22-10-7-8-12-25(22)26/h7-17,27,30-31H,6,18-21H2,1-5H3/t27-,30-,31-,33+/m1/s1.
What are the key properties of [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate?
[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate has a molecular weight of 513.68 g/mol, XLogP of 7.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate is sourced from PubChem (CID 10673356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).