(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

C38H39N4O6+ — CID 11039537

IUPAC(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
SMILESCOc1ccc(N(CCc2ccc([N+](=O)[O-])cc2)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/C38H38N4O6/c1-37(2)31-20-22-38(37,3)32(30-11-7-9-25-8-5-6-10-29(25)30)34(31)48-36(44)33(40-39)35(43)41(26-16-18-28(47-4)19-17-26)23-21-24-12-14-27(15-13-24)42(45)46/h5-19,31-32,34H,20-23H2,1-4H3/p+1/t31-,32-,34-,38+/m0/s1
InChIKeyVXNUJXVJJFGJRA-SHHZUYMNSA-O
MW647.75 g/mol
LogP8.54
Rot. Bonds10

About (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

(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 (PubChem CID 11039537) has the molecular formula C38H39N4O6+ and a molecular weight of 647.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11039537
Molecular FormulaC38H39N4O6+
Molecular Weight647.75 g/mol
Exact Mass647.29
IUPAC Name(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
SMILESCOc1ccc(N(CCc2ccc([N+](=O)[O-])cc2)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/C38H38N4O6/c1-37(2)31-20-22-38(37,3)32(30-11-7-9-25-8-5-6-10-29(25)30)34(31)48-36(44)33(40-39)35(43)41(26-16-18-28(47-4)19-17-26)23-21-24-12-14-27(15-13-24)42(45)46/h5-19,31-32,34H,20-23H2,1-4H3/p+1/t31-,32-,34-,38+/m0/s1
InChIKeyVXNUJXVJJFGJRA-SHHZUYMNSA-O
XLogP8.54
TPSA130.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.75
LogP ≤ 58.54
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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-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
[(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (4R)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)-2-oxopyrrolidine-3-carboxylate
CID 11828250
[(1S,2R,3R,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-[4-methoxy-N-[2-(4-nitrophenyl)ethyl]anilino]-3-oxopropanoate
CID 102122085
[(1R,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-[4-methoxy-N-[2-(4-nitrophenyl)ethyl]anilino]-3-oxopropanoate
CID 102122087
[(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-diazo-3-[4-methoxy-N-[2-(4-nitrophenyl)ethyl]anilino]-3-oxopropanoate
CID 135516569

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(N(CCc2ccc([N+](=O)[O-])cc2)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)-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?
The InChIKey is VXNUJXVJJFGJRA-SHHZUYMNSA-O. The full InChI is InChI=1S/C38H38N4O6/c1-37(2)31-20-22-38(37,3)32(30-11-7-9-25-8-5-6-10-29(25)30)34(31)48-36(44)33(40-39)35(43)41(26-16-18-28(47-4)19-17-26)23-21-24-12-14-27(15-13-24)42(45)46/h5-19,31-32,34H,20-23H2,1-4H3/p+1/t31-,32-,34-,38+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 647.75 g/mol, XLogP of 8.54, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11039537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).