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

C23H23N4O4+ — CID 7068500

IUPAC6-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
SMILESCOc1ccccc1-n1c(O)c([C@@H]2c3[nH]c4ccccc4c3CC[NH+]2C)c(=O)[nH]c1=O
InChIInChI=1S/C23H22N4O4/c1-26-12-11-14-13-7-3-4-8-15(13)24-19(14)20(26)18-21(28)25-23(30)27(22(18)29)16-9-5-6-10-17(16)31-2/h3-10,20,24,29H,11-12H2,1-2H3,(H,25,28,30)/p+1/t20-/m1/s1
InChIKeyJOQUGNFCLDZQMC-HXUWFJFHSA-O
MW419.46 g/mol
LogP0.88
Rot. Bonds3

About 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

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 (PubChem CID 7068500) has the molecular formula C23H23N4O4+ and a molecular weight of 419.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID7068500
Molecular FormulaC23H23N4O4+
Molecular Weight419.46 g/mol
Exact Mass419.17
IUPAC Name6-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
SMILESCOc1ccccc1-n1c(O)c([C@@H]2c3[nH]c4ccccc4c3CC[NH+]2C)c(=O)[nH]c1=O
InChIInChI=1S/C23H22N4O4/c1-26-12-11-14-13-7-3-4-8-15(13)24-19(14)20(26)18-21(28)25-23(30)27(22(18)29)16-9-5-6-10-17(16)31-2/h3-10,20,24,29H,11-12H2,1-2H3,(H,25,28,30)/p+1/t20-/m1/s1
InChIKeyJOQUGNFCLDZQMC-HXUWFJFHSA-O
XLogP0.88
TPSA104.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dimethylphenyl)-6-hydroxy-5-[(1R)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione
CID 7068427
1-(4-fluorophenyl)-6-hydroxy-5-[(1R)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione
CID 7068435
6-hydroxy-5-[(1S)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-1-[(1S)-1-phenylethyl]pyrimidine-2,4-dione
CID 7068562
1-butyl-6-hydroxy-5-[(1R)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione
CID 7068480
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
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
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
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
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
1-(2-chlorophenyl)-6-hydroxy-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidine-2,4-dione
CID 1427764
1-(2,3-dimethylphenyl)-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione
CID 27506278
1-(2,5-dimethoxyphenyl)-6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
CID 4834190

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1-n1c(O)c([C@@H]2c3[nH]c4ccccc4c3CC[NH+]2C)c(=O)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is JOQUGNFCLDZQMC-HXUWFJFHSA-O. The full InChI is InChI=1S/C23H22N4O4/c1-26-12-11-14-13-7-3-4-8-15(13)24-19(14)20(26)18-21(28)25-23(30)27(22(18)29)16-9-5-6-10-17(16)31-2/h3-10,20,24,29H,11-12H2,1-2H3,(H,25,28,30)/p+1/t20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 419.46 g/mol, XLogP of 0.88, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7068500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).