(Z)-3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-1-hydroxy-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium

C39H40N3O6+ — CID 10746767

IUPAC(Z)-3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-1-hydroxy-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium
SMILESCOc1ccc(N(CCc2ccc3c(c2)OCO3)C(=O)/C([N+]#N)=C(\O)O[C@@H]2[C@H]3CC[C@@](C)([C@@H]2c2cccc4ccccc24)C3(C)C)cc1
InChIInChI=1S/C39H39N3O6/c1-38(2)30-18-20-39(38,3)33(29-11-7-9-25-8-5-6-10-28(25)29)35(30)48-37(44)34(41-40)36(43)42(26-13-15-27(45-4)16-14-26)21-19-24-12-17-31-32(22-24)47-23-46-31/h5-17,22,30,33,35H,18-21,23H2,1-4H3/p+1/t30-,33-,35-,39+/m1/s1
InChIKeyBDOVXXJQQKJVBB-USGDNWKISA-O
MW646.76 g/mol
LogP8.36
Rot. Bonds9

About (Z)-3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-1-hydroxy-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium

(Z)-3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-1-hydroxy-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium (PubChem CID 10746767) has the molecular formula C39H40N3O6+ and a molecular weight of 646.76 g/mol. Its IUPAC name is (Z)-3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-1-hydroxy-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium.

Molecular Properties

Compound Name(Z)-3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-1-hydroxy-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium
PubChem CID10746767
Molecular FormulaC39H40N3O6+
Molecular Weight646.76 g/mol
Exact Mass646.29
IUPAC Name(Z)-3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-1-hydroxy-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium
SMILESCOc1ccc(N(CCc2ccc3c(c2)OCO3)C(=O)/C([N+]#N)=C(\O)O[C@@H]2[C@H]3CC[C@@](C)([C@@H]2c2cccc4ccccc24)C3(C)C)cc1
InChIInChI=1S/C39H39N3O6/c1-38(2)30-18-20-39(38,3)33(29-11-7-9-25-8-5-6-10-28(25)29)35(30)48-37(44)34(41-40)36(43)42(26-13-15-27(45-4)16-14-26)21-19-24-12-17-31-32(22-24)47-23-46-31/h5-17,22,30,33,35H,18-21,23H2,1-4H3/p+1/t30-,33-,35-,39+/m1/s1
InChIKeyBDOVXXJQQKJVBB-USGDNWKISA-O
XLogP8.36
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.76
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-1-hydroxy-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium with MolForge

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Related Compounds

[(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate
CID 10555825
[(1R,2S,3R,4R)-4,7,7-trimethyl-3-naphthalen-2-yl-2-bicyclo[2.2.1]heptanyl] 3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-3-oxopropanoate
CID 10555847
[(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 10603878
(Z)-1-hydroxy-3-(4-methoxy-N-propylanilino)-3-oxo-1-[[(1R,2S,3R,4R)-4,7,7-trimethyl-3-naphthalen-2-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium
CID 10697698
[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 10746401
ethane;[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate
CID 10770506
[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate
CID 10770507
[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-3-oxopropanoate
CID 10817651
(Z)-3-[N-(2-cyclohexylethyl)-4-methoxyanilino]-1-hydroxy-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium
CID 10941061
(Z)-1-hydroxy-3-[4-methoxy-N-[2-(4-nitrophenyl)ethyl]anilino]-3-oxo-1-[[(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium
CID 11039537
(Z)-1-hydroxy-3-(4-methoxy-N-propylanilino)-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium
CID 11800582
(Z)-3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-1-hydroxy-3-oxo-1-[[(1R,2S,3R,4R)-4,7,7-trimethyl-3-naphthalen-2-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium
CID 11802323

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-1-hydroxy-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium?
The IUPAC name of (Z)-3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-1-hydroxy-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium (CID 10746767) is (Z)-3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-1-hydroxy-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium.
What is the SMILES notation for (Z)-3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-1-hydroxy-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium?
The canonical SMILES for (Z)-3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-1-hydroxy-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium is COc1ccc(N(CCc2ccc3c(c2)OCO3)C(=O)/C([N+]#N)=C(\O)O[C@@H]2[C@H]3CC[C@@](C)([C@@H]2c2cccc4ccccc24)C3(C)C)cc1.
What is the InChIKey of (Z)-3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-1-hydroxy-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium?
The InChIKey is BDOVXXJQQKJVBB-USGDNWKISA-O. The full InChI is InChI=1S/C39H39N3O6/c1-38(2)30-18-20-39(38,3)33(29-11-7-9-25-8-5-6-10-28(25)29)35(30)48-37(44)34(41-40)36(43)42(26-13-15-27(45-4)16-14-26)21-19-24-12-17-31-32(22-24)47-23-46-31/h5-17,22,30,33,35H,18-21,23H2,1-4H3/p+1/t30-,33-,35-,39+/m1/s1.
What are the key properties of (Z)-3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-1-hydroxy-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium?
(Z)-3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-1-hydroxy-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium has a molecular weight of 646.76 g/mol, XLogP of 8.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyanilino]-1-hydroxy-3-oxo-1-[[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl]oxy]prop-1-ene-2-diazonium is sourced from PubChem (CID 10746767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).