1-(2-ethoxyphenyl)-6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione

C24H24N4O5 — CID 4833833

IUPAC1-(2-ethoxyphenyl)-6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
SMILESCCOc1ccccc1-n1c(O)c(C2NCCc3c2[nH]c2ccc(OC)cc32)c(=O)[nH]c1=O
InChIInChI=1S/C24H24N4O5/c1-3-33-18-7-5-4-6-17(18)28-23(30)19(22(29)27-24(28)31)21-20-14(10-11-25-21)15-12-13(32-2)8-9-16(15)26-20/h4-9,12,21,25-26,30H,3,10-11H2,1-2H3,(H,27,29,31)
InChIKeyUKAUGLLUWJOJOY-UHFFFAOYSA-N
MW448.48 g/mol
LogP2.36
Rot. Bonds5

About 1-(2-ethoxyphenyl)-6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione

1-(2-ethoxyphenyl)-6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione (PubChem CID 4833833) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
PubChem CID4833833
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Name1-(2-ethoxyphenyl)-6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
SMILESCCOc1ccccc1-n1c(O)c(C2NCCc3c2[nH]c2ccc(OC)cc32)c(=O)[nH]c1=O
InChIInChI=1S/C24H24N4O5/c1-3-33-18-7-5-4-6-17(18)28-23(30)19(22(29)27-24(28)31)21-20-14(10-11-25-21)15-12-13(32-2)8-9-16(15)26-20/h4-9,12,21,25-26,30H,3,10-11H2,1-2H3,(H,27,29,31)
InChIKeyUKAUGLLUWJOJOY-UHFFFAOYSA-N
XLogP2.36
TPSA121.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione?
The IUPAC name of 1-(2-ethoxyphenyl)-6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione (CID 4833833) is 1-(2-ethoxyphenyl)-6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-(2-ethoxyphenyl)-6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione?
The canonical SMILES for 1-(2-ethoxyphenyl)-6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione is CCOc1ccccc1-n1c(O)c(C2NCCc3c2[nH]c2ccc(OC)cc32)c(=O)[nH]c1=O.
What is the InChIKey of 1-(2-ethoxyphenyl)-6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione?
The InChIKey is UKAUGLLUWJOJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-3-33-18-7-5-4-6-17(18)28-23(30)19(22(29)27-24(28)31)21-20-14(10-11-25-21)15-12-13(32-2)8-9-16(15)26-20/h4-9,12,21,25-26,30H,3,10-11H2,1-2H3,(H,27,29,31).
What are the key properties of 1-(2-ethoxyphenyl)-6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione?
1-(2-ethoxyphenyl)-6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione has a molecular weight of 448.48 g/mol, XLogP of 2.36, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 4833833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).