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

C24H25N3O4 — CID 3756624

IUPAC2-(2-ethoxyphenyl)-6-(2-hydroxyethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCCOc1ccccc1C1c2[nH]c3ccccc3c2CC2C(=O)N(CCO)CC(=O)N21
InChIInChI=1S/C24H25N3O4/c1-2-31-20-10-6-4-8-16(20)23-22-17(15-7-3-5-9-18(15)25-22)13-19-24(30)26(11-12-28)14-21(29)27(19)23/h3-10,19,23,25,28H,2,11-14H2,1H3
InChIKeyDVVSYAZDRPABDL-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.24
Rot. Bonds5

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

2-(2-ethoxyphenyl)-6-(2-hydroxyethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 3756624) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-(2-ethoxyphenyl)-6-(2-hydroxyethyl)-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-(2-ethoxyphenyl)-6-(2-hydroxyethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID3756624
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name2-(2-ethoxyphenyl)-6-(2-hydroxyethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCCOc1ccccc1C1c2[nH]c3ccccc3c2CC2C(=O)N(CCO)CC(=O)N21
InChIInChI=1S/C24H25N3O4/c1-2-31-20-10-6-4-8-16(20)23-22-17(15-7-3-5-9-18(15)25-22)13-19-24(30)26(11-12-28)14-21(29)27(19)23/h3-10,19,23,25,28H,2,11-14H2,1H3
InChIKeyDVVSYAZDRPABDL-UHFFFAOYSA-N
XLogP2.24
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxyphenyl)-6-[2-(4-fluorophenyl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 5096305
2-(2-ethoxyphenyl)-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 3844894
(2R,8S)-2-(2-ethoxyphenyl)-6-[(4-fluorophenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 40872511
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
6-(3-hydroxypropyl)-2-(2-methylphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3775956
(2R,8S)-6-(2-hydroxyethyl)-2-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 908428
2-(2-methylphenyl)-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3733526
2-(2,3-dimethoxyphenyl)-6-(3-ethoxypropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3758097
2-(2-methoxyphenyl)-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 3667556
(2S,8R)-6-butyl-2-(2-chlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 18397588
6-(3-methoxypropyl)-2-naphthalen-1-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3840169
(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

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyphenyl)-6-(2-hydroxyethyl)-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-(2-ethoxyphenyl)-6-(2-hydroxyethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 3756624) is 2-(2-ethoxyphenyl)-6-(2-hydroxyethyl)-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-(2-ethoxyphenyl)-6-(2-hydroxyethyl)-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-(2-ethoxyphenyl)-6-(2-hydroxyethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is CCOc1ccccc1C1c2[nH]c3ccccc3c2CC2C(=O)N(CCO)CC(=O)N21.
What is the InChIKey of 2-(2-ethoxyphenyl)-6-(2-hydroxyethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is DVVSYAZDRPABDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-2-31-20-10-6-4-8-16(20)23-22-17(15-7-3-5-9-18(15)25-22)13-19-24(30)26(11-12-28)14-21(29)27(19)23/h3-10,19,23,25,28H,2,11-14H2,1H3.
What are the key properties of 2-(2-ethoxyphenyl)-6-(2-hydroxyethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
2-(2-ethoxyphenyl)-6-(2-hydroxyethyl)-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 419.48 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyphenyl)-6-(2-hydroxyethyl)-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 3756624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).