(8R)-6-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C24H24N4O4 — CID 6876042

IUPAC(8R)-6-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCCOc1ccc(/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@@H]3C2=O)cc1OC
InChIInChI=1S/C24H24N4O4/c1-3-32-21-9-8-15(10-22(21)31-2)12-25-28-14-23(29)27-13-19-17(11-20(27)24(28)30)16-6-4-5-7-18(16)26-19/h4-10,12,20,26H,3,11,13-14H2,1-2H3/b25-12+/t20-/m1/s1
InChIKeyTYJQBGXHPHQYTJ-GZQNEBGJSA-N
MW432.48 g/mol
LogP2.70
Rot. Bonds5

About (8R)-6-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(8R)-6-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 6876042) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is (8R)-6-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name(8R)-6-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID6876042
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name(8R)-6-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCCOc1ccc(/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@@H]3C2=O)cc1OC
InChIInChI=1S/C24H24N4O4/c1-3-32-21-9-8-15(10-22(21)31-2)12-25-28-14-23(29)27-13-19-17(11-20(27)24(28)30)16-6-4-5-7-18(16)26-19/h4-10,12,20,26H,3,11,13-14H2,1-2H3/b25-12+/t20-/m1/s1
InChIKeyTYJQBGXHPHQYTJ-GZQNEBGJSA-N
XLogP2.70
TPSA87.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(8S)-6-[(Z)-(2-ethoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 7004252
(8R)-6-[(Z)-(4-methylphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6568476
(8R)-6-[(2,3-dimethoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 71964195
(8R)-6-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6575689
(8S)-6-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 7001003
(8S)-6-[(3-chlorophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 91939791
6-[(3-chlorophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 4269323
6-[(4-bromophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3758915
(8S)-6-[(Z)-(2-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 40911214
(8S)-6-[(Z)-pyridin-4-ylmethylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6568232
(8S)-6-[(Z)-(3-nitrophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6564072
(8S)-6-[(3-nitrophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 91939793

Frequently Asked Questions

What is the IUPAC name of (8R)-6-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of (8R)-6-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 6876042) is (8R)-6-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for (8R)-6-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for (8R)-6-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is CCOc1ccc(/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@@H]3C2=O)cc1OC.
What is the InChIKey of (8R)-6-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is TYJQBGXHPHQYTJ-GZQNEBGJSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-3-32-21-9-8-15(10-22(21)31-2)12-25-28-14-23(29)27-13-19-17(11-20(27)24(28)30)16-6-4-5-7-18(16)26-19/h4-10,12,20,26H,3,11,13-14H2,1-2H3/b25-12+/t20-/m1/s1.
What are the key properties of (8R)-6-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(8R)-6-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 432.48 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-6-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 6876042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).