2-(3-methoxy-4-propoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione

C26H25N3O5 — CID 3164960

IUPAC2-(3-methoxy-4-propoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
SMILESCCCOc1ccc(C2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1OC
InChIInChI=1S/C26H25N3O5/c1-5-12-34-17-11-10-14(13-18(17)33-4)19-20-22(15-8-6-7-9-16(15)23(20)30)27-24-21(19)25(31)29(3)26(32)28(24)2/h6-11,13,19,27H,5,12H2,1-4H3
InChIKeyRYWAJFLNJRNWEW-UHFFFAOYSA-N
MW459.50 g/mol
LogP3.05
Rot. Bonds5

About 2-(3-methoxy-4-propoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione

2-(3-methoxy-4-propoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione (PubChem CID 3164960) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is 2-(3-methoxy-4-propoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione.

Molecular Properties

Compound Name2-(3-methoxy-4-propoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
PubChem CID3164960
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name2-(3-methoxy-4-propoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
SMILESCCCOc1ccc(C2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1OC
InChIInChI=1S/C26H25N3O5/c1-5-12-34-17-11-10-14(13-18(17)33-4)19-20-22(15-8-6-7-9-16(15)23(20)30)27-24-21(19)25(31)29(3)26(32)28(24)2/h6-11,13,19,27H,5,12H2,1-4H3
InChIKeyRYWAJFLNJRNWEW-UHFFFAOYSA-N
XLogP3.05
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(3-methoxy-4-propoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione with MolForge

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Related Compounds

2-(3-hydroxy-4-methoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 3467918
(2S)-2-(3-ethoxy-4-hydroxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 1129347
2-(4-ethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 3786112
(2S)-2-(2,5-dimethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 1129293
(2R)-5,7-dimethyl-2-(4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 1286461
(2R)-2-(4-tert-butylphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 1153042
(5R)-5-(3-methoxy-4-propoxyphenyl)-1,3-dimethyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-2,4,7-trione
CID 40774601
2-(2,1,3-benzothiadiazol-5-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 118938099
(8R)-8-(4-ethoxy-3-methoxyphenyl)-11,13-dimethyl-5-oxa-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10,12-trione
CID 7253961
[4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzenesulfonate
CID 4972358
[4-(5,7-dimethyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl)phenyl] 4-methylbenzoate
CID 4236751
(2R)-2-(2,4-difluorophenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 2329899

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-propoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
The IUPAC name of 2-(3-methoxy-4-propoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione (CID 3164960) is 2-(3-methoxy-4-propoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione.
What is the SMILES notation for 2-(3-methoxy-4-propoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
The canonical SMILES for 2-(3-methoxy-4-propoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione is CCCOc1ccc(C2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1OC.
What is the InChIKey of 2-(3-methoxy-4-propoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
The InChIKey is RYWAJFLNJRNWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-5-12-34-17-11-10-14(13-18(17)33-4)19-20-22(15-8-6-7-9-16(15)23(20)30)27-24-21(19)25(31)29(3)26(32)28(24)2/h6-11,13,19,27H,5,12H2,1-4H3.
What are the key properties of 2-(3-methoxy-4-propoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione?
2-(3-methoxy-4-propoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione has a molecular weight of 459.50 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-propoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione is sourced from PubChem (CID 3164960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).