5-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one

C24H26N2O5 — CID 4100311

IUPAC5-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one
SMILESCOc1ccc2c(c1)OC13CCN(C)CC1C2C(C(=O)c1ccccc1OC)C(=O)N3
InChIInChI=1S/C24H26N2O5/c1-26-11-10-24-17(13-26)20(15-9-8-14(29-2)12-19(15)31-24)21(23(28)25-24)22(27)16-6-4-5-7-18(16)30-3/h4-9,12,17,20-21H,10-11,13H2,1-3H3,(H,25,28)
InChIKeyYAJDVFOQNZZWOH-UHFFFAOYSA-N
MW422.48 g/mol
LogP2.46
Rot. Bonds4

About 5-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one

5-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one (PubChem CID 4100311) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is 5-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one.

Molecular Properties

Compound Name5-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one
PubChem CID4100311
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name5-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one
SMILESCOc1ccc2c(c1)OC13CCN(C)CC1C2C(C(=O)c1ccccc1OC)C(=O)N3
InChIInChI=1S/C24H26N2O5/c1-26-11-10-24-17(13-26)20(15-9-8-14(29-2)12-19(15)31-24)21(23(28)25-24)22(27)16-6-4-5-7-18(16)30-3/h4-9,12,17,20-21H,10-11,13H2,1-3H3,(H,25,28)
InChIKeyYAJDVFOQNZZWOH-UHFFFAOYSA-N
XLogP2.46
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

17-benzoyl-5-methoxy-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one
CID 4096279
4-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one
CID 4096284
6-chloro-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one
CID 4100309
6-methoxy-1'-(2-methoxybenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108768631
17-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
CID 44509775
(1R,9R,10S,17S)-17-acetyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
CID 98554279
(4S)-7-methoxy-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine
CID 96653094
7-methoxy-N,1'-dimethylspiro[3,4-dihydrochromene-2,4'-azepane]-4-amine
CID 114710834
[(2R)-2-(2,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(2-methoxyphenyl)methanone
CID 7289014
(3R)-4-(2-methoxybenzoyl)-1-(3-methoxyphenyl)-3-methylpiperazin-2-one
CID 93322353
7-methoxy-N,1'-dimethylspiro[3,4-dihydrochromene-2,3'-pyrrolidine]-4-amine
CID 114710926
2-methoxy-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 7548070

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one?
The IUPAC name of 5-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one (CID 4100311) is 5-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one.
What is the SMILES notation for 5-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one?
The canonical SMILES for 5-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one is COc1ccc2c(c1)OC13CCN(C)CC1C2C(C(=O)c1ccccc1OC)C(=O)N3.
What is the InChIKey of 5-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one?
The InChIKey is YAJDVFOQNZZWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-26-11-10-24-17(13-26)20(15-9-8-14(29-2)12-19(15)31-24)21(23(28)25-24)22(27)16-6-4-5-7-18(16)30-3/h4-9,12,17,20-21H,10-11,13H2,1-3H3,(H,25,28).
What are the key properties of 5-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one?
5-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one has a molecular weight of 422.48 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-17-(2-methoxybenzoyl)-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one is sourced from PubChem (CID 4100311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).