(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

C38H46N3O4+ — CID 10941061

IUPAC(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
SMILESCOc1ccc(N(CCC2CCCCC2)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/C38H45N3O4/c1-37(2)31-21-23-38(37,3)32(30-16-10-14-26-13-8-9-15-29(26)30)34(31)45-36(43)33(40-39)35(42)41(24-22-25-11-6-5-7-12-25)27-17-19-28(44-4)20-18-27/h8-10,13-20,25,31-32,34H,5-7,11-12,21-24H2,1-4H3/p+1/t31-,32-,34-,38+/m1/s1
InChIKeyCQYPZEVXLOEHHN-VIDGQKRKSA-O
MW608.80 g/mol
LogP9.36
Rot. Bonds9

About (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

(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 (PubChem CID 10941061) has the molecular formula C38H46N3O4+ and a molecular weight of 608.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10941061
Molecular FormulaC38H46N3O4+
Molecular Weight608.80 g/mol
Exact Mass608.35
IUPAC Name(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
SMILESCOc1ccc(N(CCC2CCCCC2)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/C38H45N3O4/c1-37(2)31-21-23-38(37,3)32(30-16-10-14-26-13-8-9-15-29(26)30)34(31)45-36(43)33(40-39)35(42)41(24-22-25-11-6-5-7-12-25)27-17-19-28(44-4)20-18-27/h8-10,13-20,25,31-32,34H,5-7,11-12,21-24H2,1-4H3/p+1/t31-,32-,34-,38+/m1/s1
InChIKeyCQYPZEVXLOEHHN-VIDGQKRKSA-O
XLogP9.36
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.80
LogP ≤ 59.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[[(8S,9S,11S,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]phenyl]-2-pyrrolidin-1-ylacetamide
CID 132169458
2-(dimethylamino)-N-[4-[[(8S,9S,11S,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]phenyl]acetamide
CID 132169574
[(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 2-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-3-carboxylate
CID 10505909
[(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] 3-(4-methoxy-N-propylanilino)-3-oxopropanoate
CID 10601880
[(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
(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] 1-(4-methoxyphenyl)-4-methyl-2-oxopyrrolidine-3-carboxylate
CID 10720529
(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
[(1R,2S,3S,4R)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] 1-(4-methoxyphenyl)-4-methyl-2-oxopyrrolidine-3-carboxylate
CID 10791849
[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (4R)-4-cyclohexyl-1-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 10940865
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(N(CCC2CCCCC2)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-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?
The InChIKey is CQYPZEVXLOEHHN-VIDGQKRKSA-O. The full InChI is InChI=1S/C38H45N3O4/c1-37(2)31-21-23-38(37,3)32(30-16-10-14-26-13-8-9-15-29(26)30)34(31)45-36(43)33(40-39)35(42)41(24-22-25-11-6-5-7-12-25)27-17-19-28(44-4)20-18-27/h8-10,13-20,25,31-32,34H,5-7,11-12,21-24H2,1-4H3/p+1/t31-,32-,34-,38+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 608.80 g/mol, XLogP of 9.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10941061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).