2-(4-ethoxy-3-methoxyphenyl)-6-pentyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C28H33N3O4 — CID 3772665

IUPAC2-(4-ethoxy-3-methoxyphenyl)-6-pentyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCCCCCN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc(OCC)c(OC)c2)C1=O
InChIInChI=1S/C28H33N3O4/c1-4-6-9-14-30-17-25(32)31-22(28(30)33)16-20-19-10-7-8-11-21(19)29-26(20)27(31)18-12-13-23(35-5-2)24(15-18)34-3/h7-8,10-13,15,22,27,29H,4-6,9,14,16-17H2,1-3H3
InChIKeyVCMGWWNYBNXDCP-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.45
Rot. Bonds8

About 2-(4-ethoxy-3-methoxyphenyl)-6-pentyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

2-(4-ethoxy-3-methoxyphenyl)-6-pentyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 3772665) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-(4-ethoxy-3-methoxyphenyl)-6-pentyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name2-(4-ethoxy-3-methoxyphenyl)-6-pentyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID3772665
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Name2-(4-ethoxy-3-methoxyphenyl)-6-pentyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCCCCCN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc(OCC)c(OC)c2)C1=O
InChIInChI=1S/C28H33N3O4/c1-4-6-9-14-30-17-25(32)31-22(28(30)33)16-20-19-10-7-8-11-21(19)29-26(20)27(31)18-12-13-23(35-5-2)24(15-18)34-3/h7-8,10-13,15,22,27,29H,4-6,9,14,16-17H2,1-3H3
InChIKeyVCMGWWNYBNXDCP-UHFFFAOYSA-N
XLogP4.45
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-ethoxy-3-methoxyphenyl)-6-pentyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione with MolForge

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Related Compounds

2-(3,4-dimethoxyphenyl)-6-(3-hydroxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3803014
6-hexyl-2-(2-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 4302701
(8R)-6-pentyl-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 135639246
(8R)-6-hexyl-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 135639217
6-butyl-2-(4-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3773253
(8R)-6-(3-hydroxypropyl)-2-(3,4,5-trimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 44714867
(8R)-2-(3,4-dimethoxyphenyl)-6-(2-morpholin-4-ylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 155901708
(8R)-6-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 44661785
(10S,15R)-13-butyl-10-(3,4-dimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 31196457
2-(3,4-dimethoxyphenyl)-6-[(4-methoxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3662327
(2S,8R)-2-(4-aminophenyl)-6-butyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 20637915
(2R,8S)-2-(1,3-benzodioxol-5-yl)-6-butyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 71314452

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-3-methoxyphenyl)-6-pentyl-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 2-(4-ethoxy-3-methoxyphenyl)-6-pentyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 3772665) is 2-(4-ethoxy-3-methoxyphenyl)-6-pentyl-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 2-(4-ethoxy-3-methoxyphenyl)-6-pentyl-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 2-(4-ethoxy-3-methoxyphenyl)-6-pentyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is CCCCCN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc(OCC)c(OC)c2)C1=O.
What is the InChIKey of 2-(4-ethoxy-3-methoxyphenyl)-6-pentyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is VCMGWWNYBNXDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-4-6-9-14-30-17-25(32)31-22(28(30)33)16-20-19-10-7-8-11-21(19)29-26(20)27(31)18-12-13-23(35-5-2)24(15-18)34-3/h7-8,10-13,15,22,27,29H,4-6,9,14,16-17H2,1-3H3.
What are the key properties of 2-(4-ethoxy-3-methoxyphenyl)-6-pentyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
2-(4-ethoxy-3-methoxyphenyl)-6-pentyl-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 475.59 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-3-methoxyphenyl)-6-pentyl-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 3772665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).