[N-[[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]anilino] 4-[hydroxy(oxido)amino]benzoate

C24H25N2O5- — CID 163129716

IUPAC[N-[[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]anilino] 4-[hydroxy(oxido)amino]benzoate
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2=CN(OC(=O)c1ccc(N([O-])O)cc1)c1ccccc1
InChIInChI=1S/C24H25N2O5/c1-23(2)20-13-14-24(23,3)21(27)19(20)15-25(17-7-5-4-6-8-17)31-22(28)16-9-11-18(12-10-16)26(29)30/h4-12,15,20,29H,13-14H2,1-3H3/q-1/t20-,24+/m1/s1
InChIKeyBJJSRCOSBXQLBD-YKSBVNFPSA-N
MW421.47 g/mol
LogP4.87
Rot. Bonds5

About [N-[[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]anilino] 4-[hydroxy(oxido)amino]benzoate

[N-[[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]anilino] 4-[hydroxy(oxido)amino]benzoate (PubChem CID 163129716) has the molecular formula C24H25N2O5- and a molecular weight of 421.47 g/mol. Its IUPAC name is [N-[[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]anilino] 4-[hydroxy(oxido)amino]benzoate.

Molecular Properties

Compound Name[N-[[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]anilino] 4-[hydroxy(oxido)amino]benzoate
PubChem CID163129716
Molecular FormulaC24H25N2O5-
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name[N-[[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]anilino] 4-[hydroxy(oxido)amino]benzoate
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2=CN(OC(=O)c1ccc(N([O-])O)cc1)c1ccccc1
InChIInChI=1S/C24H25N2O5/c1-23(2)20-13-14-24(23,3)21(27)19(20)15-25(17-7-5-4-6-8-17)31-22(28)16-9-11-18(12-10-16)26(29)30/h4-12,15,20,29H,13-14H2,1-3H3/q-1/t20-,24+/m1/s1
InChIKeyBJJSRCOSBXQLBD-YKSBVNFPSA-N
XLogP4.87
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-4-[N-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]anilino]oxycarbonylbenzeneamine oxide
CID 163129711
(1S,4R)-1,7,7-trimethyl-3-phenacylidenebicyclo[2.2.1]heptan-2-one
CID 90927855
(1R,3Z,4S)-3-[(N-chloroanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 51663067
(1S,4R)-3-[(N-chloroanilino)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 7158961
N-[(Z)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]benzamide
CID 7324825
N-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzamide
CID 2750683
[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl 4-[hydroxy(oxido)amino]benzoate
CID 163138183
(3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine
CID 70538112
(2Z)-2-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 98103226
(2E)-2-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)acetic acid
CID 6382165
2-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]acetic acid
CID 163169608
3-[(4-acetylphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 54511722

Frequently Asked Questions

What is the IUPAC name of [N-[[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]anilino] 4-[hydroxy(oxido)amino]benzoate?
The IUPAC name of [N-[[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]anilino] 4-[hydroxy(oxido)amino]benzoate (CID 163129716) is [N-[[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]anilino] 4-[hydroxy(oxido)amino]benzoate.
What is the SMILES notation for [N-[[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]anilino] 4-[hydroxy(oxido)amino]benzoate?
The canonical SMILES for [N-[[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]anilino] 4-[hydroxy(oxido)amino]benzoate is CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2=CN(OC(=O)c1ccc(N([O-])O)cc1)c1ccccc1.
What is the InChIKey of [N-[[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]anilino] 4-[hydroxy(oxido)amino]benzoate?
The InChIKey is BJJSRCOSBXQLBD-YKSBVNFPSA-N. The full InChI is InChI=1S/C24H25N2O5/c1-23(2)20-13-14-24(23,3)21(27)19(20)15-25(17-7-5-4-6-8-17)31-22(28)16-9-11-18(12-10-16)26(29)30/h4-12,15,20,29H,13-14H2,1-3H3/q-1/t20-,24+/m1/s1.
What are the key properties of [N-[[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]anilino] 4-[hydroxy(oxido)amino]benzoate?
[N-[[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]anilino] 4-[hydroxy(oxido)amino]benzoate has a molecular weight of 421.47 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]anilino] 4-[hydroxy(oxido)amino]benzoate is sourced from PubChem (CID 163129716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).