(2R)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

C23H22N4O4 — CID 135623761

IUPAC(2R)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
SMILESCOc1cc(/C=N/N2CC(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)ccc1O
InChIInChI=1S/C23H22N4O4/c1-23-21-16(15-5-3-4-6-17(15)25-21)9-10-26(23)20(29)13-27(22(23)30)24-12-14-7-8-18(28)19(11-14)31-2/h3-8,11-12,25,28H,9-10,13H2,1-2H3/b24-12+/t23-/m1/s1
InChIKeyAZVDQTUZTHUPIO-AMFJNGDOSA-N
MW418.45 g/mol
LogP2.36
Rot. Bonds3

About (2R)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

(2R)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (PubChem CID 135623761) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is (2R)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione.

Molecular Properties

Compound Name(2R)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
PubChem CID135623761
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name(2R)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
SMILESCOc1cc(/C=N/N2CC(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)ccc1O
InChIInChI=1S/C23H22N4O4/c1-23-21-16(15-5-3-4-6-17(15)25-21)9-10-26(23)20(29)13-27(22(23)30)24-12-14-7-8-18(28)19(11-14)31-2/h3-8,11-12,25,28H,9-10,13H2,1-2H3/b24-12+/t23-/m1/s1
InChIKeyAZVDQTUZTHUPIO-AMFJNGDOSA-N
XLogP2.36
TPSA98.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?
The IUPAC name of (2R)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (CID 135623761) is (2R)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione.
What is the SMILES notation for (2R)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?
The canonical SMILES for (2R)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is COc1cc(/C=N/N2CC(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)ccc1O.
What is the InChIKey of (2R)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?
The InChIKey is AZVDQTUZTHUPIO-AMFJNGDOSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-23-21-16(15-5-3-4-6-17(15)25-21)9-10-26(23)20(29)13-27(22(23)30)24-12-14-7-8-18(28)19(11-14)31-2/h3-8,11-12,25,28H,9-10,13H2,1-2H3/b24-12+/t23-/m1/s1.
What are the key properties of (2R)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?
(2R)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione has a molecular weight of 418.45 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is sourced from PubChem (CID 135623761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).