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

C23H22N4O2 — CID 3844165

IUPAC2-methyl-4-[(3-methylphenyl)methylideneamino]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
SMILESCc1cccc(C=NN2CC(=O)N3CCc4c([nH]c5ccccc45)C3(C)C2=O)c1
InChIInChI=1S/C23H22N4O2/c1-15-6-5-7-16(12-15)13-24-27-14-20(28)26-11-10-18-17-8-3-4-9-19(17)25-21(18)23(26,2)22(27)29/h3-9,12-13,25H,10-11,14H2,1-2H3
InChIKeyGCJWFWYXVUSHCO-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.95
Rot. Bonds2

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

2-methyl-4-[(3-methylphenyl)methylideneamino]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (PubChem CID 3844165) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-methyl-4-[(3-methylphenyl)methylideneamino]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione.

Molecular Properties

Compound Name2-methyl-4-[(3-methylphenyl)methylideneamino]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
PubChem CID3844165
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name2-methyl-4-[(3-methylphenyl)methylideneamino]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
SMILESCc1cccc(C=NN2CC(=O)N3CCc4c([nH]c5ccccc45)C3(C)C2=O)c1
InChIInChI=1S/C23H22N4O2/c1-15-6-5-7-16(12-15)13-24-27-14-20(28)26-11-10-18-17-8-3-4-9-19(17)25-21(18)23(26,2)22(27)29/h3-9,12-13,25H,10-11,14H2,1-2H3
InChIKeyGCJWFWYXVUSHCO-UHFFFAOYSA-N
XLogP2.95
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-[(3-bromophenyl)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 71964148
4-[(3-bromophenyl)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 4269319
(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
(2R)-4-[(Z)-(2,4-dichlorophenyl)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 25426951
(2R)-4-[(2,5-dimethoxyphenyl)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 71964203
2,2-dimethyl-6-[(3-methylphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3842135
(2S)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6570642
4-[2-(cyclohexen-1-yl)ethyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 3741462
2-methyl-4-(thiophen-2-ylmethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 3843052
(2S)-4-[(4-methoxyphenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6569064
4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 3806323
tert-butyl N-(2-methyl-3,6-dioxo-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-4-yl)carbamate
CID 3820638

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(3-methylphenyl)methylideneamino]-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 2-methyl-4-[(3-methylphenyl)methylideneamino]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (CID 3844165) is 2-methyl-4-[(3-methylphenyl)methylideneamino]-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 2-methyl-4-[(3-methylphenyl)methylideneamino]-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 2-methyl-4-[(3-methylphenyl)methylideneamino]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is Cc1cccc(C=NN2CC(=O)N3CCc4c([nH]c5ccccc45)C3(C)C2=O)c1.
What is the InChIKey of 2-methyl-4-[(3-methylphenyl)methylideneamino]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?
The InChIKey is GCJWFWYXVUSHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-15-6-5-7-16(12-15)13-24-27-14-20(28)26-11-10-18-17-8-3-4-9-19(17)25-21(18)23(26,2)22(27)29/h3-9,12-13,25H,10-11,14H2,1-2H3.
What are the key properties of 2-methyl-4-[(3-methylphenyl)methylideneamino]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?
2-methyl-4-[(3-methylphenyl)methylideneamino]-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 386.46 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(3-methylphenyl)methylideneamino]-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 3844165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).