(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

C24H21N3O5 — CID 1129347

IUPAC(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
SMILESCCOc1cc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)ccc1O
InChIInChI=1S/C24H21N3O5/c1-4-32-16-11-12(9-10-15(16)28)17-18-20(13-7-5-6-8-14(13)21(18)29)25-22-19(17)23(30)27(3)24(31)26(22)2/h5-11,17,25,28H,4H2,1-3H3/t17-/m0/s1
InChIKeyGKGZAYJEKFEKCU-KRWDZBQOSA-N
MW431.45 g/mol
LogP2.35
Rot. Bonds3

About (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

(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 (PubChem CID 1129347) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID1129347
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name(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
SMILESCCOc1cc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)ccc1O
InChIInChI=1S/C24H21N3O5/c1-4-32-16-11-12(9-10-15(16)28)17-18-20(13-7-5-6-8-14(13)21(18)29)25-22-19(17)23(30)27(3)24(31)26(22)2/h5-11,17,25,28H,4H2,1-3H3/t17-/m0/s1
InChIKeyGKGZAYJEKFEKCU-KRWDZBQOSA-N
XLogP2.35
TPSA102.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

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
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
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
(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
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
[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
(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
(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
methyl 4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 3138719
ethyl 1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxo-7-phenyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 23941344
4-[(2R)-7-methyl-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]benzoate
CID 7045812

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)ccc1O.
What is the InChIKey of (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?
The InChIKey is GKGZAYJEKFEKCU-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-4-32-16-11-12(9-10-15(16)28)17-18-20(13-7-5-6-8-14(13)21(18)29)25-22-19(17)23(30)27(3)24(31)26(22)2/h5-11,17,25,28H,4H2,1-3H3/t17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 431.45 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 1129347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).