[(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

C33H37N3O4 — CID 135501156

IUPAC[(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
SMILESCCCN(C(=O)C(=[N+]=[N-])C(=O)O[C@@H]1[C@H]2CC[C@@](C)([C@@H]1c1cccc3ccccc13)C2(C)C)c1ccc(OC)cc1
InChIInChI=1S/C33H37N3O4/c1-6-20-36(22-14-16-23(39-5)17-15-22)30(37)28(35-34)31(38)40-29-26-18-19-33(4,32(26,2)3)27(29)25-13-9-11-21-10-7-8-12-24(21)25/h7-17,26-27,29H,6,18-20H2,1-5H3/t26-,27-,29-,33+/m1/s1
InChIKeyNWZKRTTWTDWNDF-XZBFLHROSA-N
MW539.68 g/mol
LogP6.41
Rot. Bonds8

About [(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

[(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 (PubChem CID 135501156) has the molecular formula C33H37N3O4 and a molecular weight of 539.68 g/mol. Its IUPAC name is [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-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] 2-diazo-3-(4-methoxy-N-propylanilino)-3-oxopropanoate
PubChem CID135501156
Molecular FormulaC33H37N3O4
Molecular Weight539.68 g/mol
Exact Mass539.28
IUPAC Name[(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
SMILESCCCN(C(=O)C(=[N+]=[N-])C(=O)O[C@@H]1[C@H]2CC[C@@](C)([C@@H]1c1cccc3ccccc13)C2(C)C)c1ccc(OC)cc1
InChIInChI=1S/C33H37N3O4/c1-6-20-36(22-14-16-23(39-5)17-15-22)30(37)28(35-34)31(38)40-29-26-18-19-33(4,32(26,2)3)27(29)25-13-9-11-21-10-7-8-12-24(21)25/h7-17,26-27,29H,6,18-20H2,1-5H3/t26-,27-,29-,33+/m1/s1
InChIKeyNWZKRTTWTDWNDF-XZBFLHROSA-N
XLogP6.41
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate
CID 10673356
[(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
[(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
methyl 2-diazo-3-[N-[2-(4-methoxyphenyl)ethyl]-4-nitroanilino]-3-oxopropanoate
CID 102094998
[(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
cis-methyl (1S,2S)-1-methyl-2-naphthalen-1-ylcyclopropane-1-carboxylate
CID 11184053
2-diazo-N'-[(2,4-dimethoxyphenyl)methyl]-N,N-diethyl-N'-phenylpropanediamide
CID 102421163
N-(anthracen-9-ylmethyl)-N-(4-methoxyphenyl)cyclobutanecarboxamide
CID 42697707
dimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate
CID 132540327
ethyl 3-[tert-butyl(2-phenylethyl)amino]-2-diazo-3-oxopropanoate
CID 102210383

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] 2-diazo-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] 2-diazo-3-(4-methoxy-N-propylanilino)-3-oxopropanoate (CID 135501156) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCN(C(=O)C(=[N+]=[N-])C(=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] 2-diazo-3-(4-methoxy-N-propylanilino)-3-oxopropanoate?
The InChIKey is NWZKRTTWTDWNDF-XZBFLHROSA-N. The full InChI is InChI=1S/C33H37N3O4/c1-6-20-36(22-14-16-23(39-5)17-15-22)30(37)28(35-34)31(38)40-29-26-18-19-33(4,32(26,2)3)27(29)25-13-9-11-21-10-7-8-12-24(21)25/h7-17,26-27,29H,6,18-20H2,1-5H3/t26-,27-,29-,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] 2-diazo-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] 2-diazo-3-(4-methoxy-N-propylanilino)-3-oxopropanoate has a molecular weight of 539.68 g/mol, XLogP of 6.41, 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] 2-diazo-3-(4-methoxy-N-propylanilino)-3-oxopropanoate is sourced from PubChem (CID 135501156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).