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

C24H25N4O3+ — CID 7068562

IUPAC6-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
SMILESC[C@@H](c1ccccc1)n1c(O)c([C@H]2c3[nH]c4ccccc4c3CC[NH+]2C)c(=O)[nH]c1=O
InChIInChI=1S/C24H24N4O3/c1-14(15-8-4-3-5-9-15)28-23(30)19(22(29)26-24(28)31)21-20-17(12-13-27(21)2)16-10-6-7-11-18(16)25-20/h3-11,14,21,25,30H,12-13H2,1-2H3,(H,26,29,31)/p+1/t14-,21-/m0/s1
InChIKeyGWWKHDLBANLUFC-QKKBWIMNSA-O
MW417.49 g/mol
LogP1.49
Rot. Bonds3

About 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

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 (PubChem CID 7068562) has the molecular formula C24H25N4O3+ and a molecular weight of 417.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID7068562
Molecular FormulaC24H25N4O3+
Molecular Weight417.49 g/mol
Exact Mass417.19
IUPAC Name6-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
SMILESC[C@@H](c1ccccc1)n1c(O)c([C@H]2c3[nH]c4ccccc4c3CC[NH+]2C)c(=O)[nH]c1=O
InChIInChI=1S/C24H24N4O3/c1-14(15-8-4-3-5-9-15)28-23(30)19(22(29)26-24(28)31)21-20-17(12-13-27(21)2)16-10-6-7-11-18(16)25-20/h3-11,14,21,25,30H,12-13H2,1-2H3,(H,26,29,31)/p+1/t14-,21-/m0/s1
InChIKeyGWWKHDLBANLUFC-QKKBWIMNSA-O
XLogP1.49
TPSA95.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxy-1-[(1R)-1-phenylethyl]pyrimidine-2,4-dione
CID 98369073
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
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-(2,3-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
6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1-(1-phenylethyl)pyrimidine-2,4-dione
CID 4967828
6-hydroxy-2,2-dimethyl-5-[(1S)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-1,3-dioxin-4-one
CID 7096872
6-hydroxy-1-iodo-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
CID 4837712
4,5-dihydroxy-3-(1-phenylethyl)-1H-imidazol-2-one
CID 91177320
1-tert-butyl-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione
CID 29055051
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
5-ethyl-6-hydroxy-1-(1-phenylethyl)pyrimidine-2,4-dione
CID 112598276

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](c1ccccc1)n1c(O)c([C@H]2c3[nH]c4ccccc4c3CC[NH+]2C)c(=O)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is GWWKHDLBANLUFC-QKKBWIMNSA-O. The full InChI is InChI=1S/C24H24N4O3/c1-14(15-8-4-3-5-9-15)28-23(30)19(22(29)26-24(28)31)21-20-17(12-13-27(21)2)16-10-6-7-11-18(16)25-20/h3-11,14,21,25,30H,12-13H2,1-2H3,(H,26,29,31)/p+1/t14-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 417.49 g/mol, XLogP of 1.49, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7068562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).