2-amino-6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carboxylic acid;ethane

C23H25N3O3 — CID 142445744

IUPAC2-amino-6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carboxylic acid;ethane
SMILESCC.[H]/N=C/c1c(N)ccc2nc(-c3ccc(O)cc3)c3c(c12)CCC(C(=O)O)C3
InChIInChI=1S/C21H19N3O3.C2H6/c22-10-16-17(23)7-8-18-19(16)14-6-3-12(21(26)27)9-15(14)20(24-18)11-1-4-13(25)5-2-11;1-2/h1-2,4-5,7-8,10,12,22,25H,3,6,9,23H2,(H,26,27);1-2H3/b22-10+;
InChIKeyVQYFMQRFIMTXIQ-UAONINCZSA-N
MW391.47 g/mol
LogP4.40
Rot. Bonds3

About 2-amino-6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carboxylic acid;ethane

2-amino-6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carboxylic acid;ethane (PubChem CID 142445744) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-amino-6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carboxylic acid;ethane.

Molecular Properties

Compound Name2-amino-6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carboxylic acid;ethane
PubChem CID142445744
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name2-amino-6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carboxylic acid;ethane
SMILESCC.[H]/N=C/c1c(N)ccc2nc(-c3ccc(O)cc3)c3c(c12)CCC(C(=O)O)C3
InChIInChI=1S/C21H19N3O3.C2H6/c22-10-16-17(23)7-8-18-19(16)14-6-3-12(21(26)27)9-15(14)20(24-18)11-1-4-13(25)5-2-11;1-2/h1-2,4-5,7-8,10,12,22,25H,3,6,9,23H2,(H,26,27);1-2H3/b22-10+;
InChIKeyVQYFMQRFIMTXIQ-UAONINCZSA-N
XLogP4.40
TPSA120.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carboxylic acid;ethane?
The IUPAC name of 2-amino-6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carboxylic acid;ethane (CID 142445744) is 2-amino-6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carboxylic acid;ethane.
What is the SMILES notation for 2-amino-6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carboxylic acid;ethane?
The canonical SMILES for 2-amino-6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carboxylic acid;ethane is CC.[H]/N=C/c1c(N)ccc2nc(-c3ccc(O)cc3)c3c(c12)CCC(C(=O)O)C3.
What is the InChIKey of 2-amino-6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carboxylic acid;ethane?
The InChIKey is VQYFMQRFIMTXIQ-UAONINCZSA-N. The full InChI is InChI=1S/C21H19N3O3.C2H6/c22-10-16-17(23)7-8-18-19(16)14-6-3-12(21(26)27)9-15(14)20(24-18)11-1-4-13(25)5-2-11;1-2/h1-2,4-5,7-8,10,12,22,25H,3,6,9,23H2,(H,26,27);1-2H3/b22-10+;.
What are the key properties of 2-amino-6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carboxylic acid;ethane?
2-amino-6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carboxylic acid;ethane has a molecular weight of 391.47 g/mol, XLogP of 4.40, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(4-hydroxyphenyl)-1-methanimidoyl-7,8,9,10-tetrahydrophenanthridine-8-carboxylic acid;ethane is sourced from PubChem (CID 142445744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).