8-anilino-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

C24H26N2O4 — CID 75240425

IUPAC8-anilino-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
SMILESCOC1=CC2C3C(Nc4ccccc4)c4ccc(O)c(O)c4C2(CCN3C)CC1=O
InChIInChI=1S/C24H26N2O4/c1-26-11-10-24-13-18(28)19(30-2)12-16(24)22(26)21(25-14-6-4-3-5-7-14)15-8-9-17(27)23(29)20(15)24/h3-9,12,16,21-22,25,27,29H,10-11,13H2,1-2H3
InChIKeyNDEDGTJGXYOFQR-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.33
Rot. Bonds3

About 8-anilino-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

8-anilino-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one (PubChem CID 75240425) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 8-anilino-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one.

Molecular Properties

Compound Name8-anilino-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
PubChem CID75240425
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name8-anilino-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
SMILESCOC1=CC2C3C(Nc4ccccc4)c4ccc(O)c(O)c4C2(CCN3C)CC1=O
InChIInChI=1S/C24H26N2O4/c1-26-11-10-24-13-18(28)19(30-2)12-16(24)22(26)21(25-14-6-4-3-5-7-14)15-8-9-17(27)23(29)20(15)24/h3-9,12,16,21-22,25,27,29H,10-11,13H2,1-2H3
InChIKeyNDEDGTJGXYOFQR-UHFFFAOYSA-N
XLogP3.33
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-anilino-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The IUPAC name of 8-anilino-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one (CID 75240425) is 8-anilino-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one.
What is the SMILES notation for 8-anilino-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The canonical SMILES for 8-anilino-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one is COC1=CC2C3C(Nc4ccccc4)c4ccc(O)c(O)c4C2(CCN3C)CC1=O.
What is the InChIKey of 8-anilino-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The InChIKey is NDEDGTJGXYOFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-26-11-10-24-13-18(28)19(30-2)12-16(24)22(26)21(25-14-6-4-3-5-7-14)15-8-9-17(27)23(29)20(15)24/h3-9,12,16,21-22,25,27,29H,10-11,13H2,1-2H3.
What are the key properties of 8-anilino-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
8-anilino-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one has a molecular weight of 406.48 g/mol, XLogP of 3.33, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-anilino-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one is sourced from PubChem (CID 75240425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).