6-hydroxy-5-[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-dione

C25H26N4O6 — CID 29145643

IUPAC6-hydroxy-5-[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-dione
SMILESCOc1cc(-n2c(O)c([C@H]3c4[nH]c5ccccc5c4CCN3C)c(=O)[nH]c2=O)cc(OC)c1OC
InChIInChI=1S/C25H26N4O6/c1-28-10-9-15-14-7-5-6-8-16(14)26-20(15)21(28)19-23(30)27-25(32)29(24(19)31)13-11-17(33-2)22(35-4)18(12-13)34-3/h5-8,11-12,21,26,31H,9-10H2,1-4H3,(H,27,30,32)/t21-/m0/s1
InChIKeyXZRTZPXAQIGRDF-NRFANRHFSA-N
MW478.51 g/mol
LogP2.32
Rot. Bonds5

About 6-hydroxy-5-[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-dione

6-hydroxy-5-[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-dione (PubChem CID 29145643) has the molecular formula C25H26N4O6 and a molecular weight of 478.51 g/mol. Its IUPAC name is 6-hydroxy-5-[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-dione
PubChem CID29145643
Molecular FormulaC25H26N4O6
Molecular Weight478.51 g/mol
Exact Mass478.19
IUPAC Name6-hydroxy-5-[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-dione
SMILESCOc1cc(-n2c(O)c([C@H]3c4[nH]c5ccccc5c4CCN3C)c(=O)[nH]c2=O)cc(OC)c1OC
InChIInChI=1S/C25H26N4O6/c1-28-10-9-15-14-7-5-6-8-16(14)26-20(15)21(28)19-23(30)27-25(32)29(24(19)31)13-11-17(33-2)22(35-4)18(12-13)34-3/h5-8,11-12,21,26,31H,9-10H2,1-4H3,(H,27,30,32)/t21-/m0/s1
InChIKeyXZRTZPXAQIGRDF-NRFANRHFSA-N
XLogP2.32
TPSA121.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethylphenyl)-6-hydroxy-5-[(1R)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidine-2,4-dione
CID 8016190
1-(2,5-dimethoxyphenyl)-6-hydroxy-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
CID 4964566
6-hydroxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-dione
CID 4868667
6-hydroxy-1-iodo-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
CID 4837712
1-(2,5-dimethylphenyl)-6-hydroxy-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
CID 4869897
1-ethyl-6-hydroxy-5-[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidine-2,4-dione
CID 7068573
6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-5-[(1R)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidine-2,4-dione
CID 29146308
5-[(1R)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 7068585
6-hydroxy-3-(4-methoxyphenyl)-1-methyl-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
CID 4869853
3-(4-chlorophenyl)-6-hydroxy-1-methyl-5-[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidine-2,4-dione
CID 29145551
6-hydroxy-1-(2-methoxyphenyl)-5-[(1R)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione
CID 7068500
1-(2-ethoxyphenyl)-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione
CID 27490923

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-dione (CID 29145643) is 6-hydroxy-5-[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-dione is COc1cc(-n2c(O)c([C@H]3c4[nH]c5ccccc5c4CCN3C)c(=O)[nH]c2=O)cc(OC)c1OC.
What is the InChIKey of 6-hydroxy-5-[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-dione?
The InChIKey is XZRTZPXAQIGRDF-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26N4O6/c1-28-10-9-15-14-7-5-6-8-16(14)26-20(15)21(28)19-23(30)27-25(32)29(24(19)31)13-11-17(33-2)22(35-4)18(12-13)34-3/h5-8,11-12,21,26,31H,9-10H2,1-4H3,(H,27,30,32)/t21-/m0/s1.
What are the key properties of 6-hydroxy-5-[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-dione?
6-hydroxy-5-[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-dione has a molecular weight of 478.51 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 29145643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).