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

C25H26N4O3 — CID 98369073

IUPAC5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxy-1-[(1R)-1-phenylethyl]pyrimidine-2,4-dione
SMILESCCN1CCc2c([nH]c3ccccc23)[C@@H]1c1c(O)n([C@H](C)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H26N4O3/c1-3-28-14-13-18-17-11-7-8-12-19(17)26-21(18)22(28)20-23(30)27-25(32)29(24(20)31)15(2)16-9-5-4-6-10-16/h4-12,15,22,26,31H,3,13-14H2,1-2H3,(H,27,30,32)/t15-,22+/m1/s1
InChIKeyYEWBPLSESYXMLI-QRQCRPRQSA-N
MW430.51 g/mol
LogP3.30
Rot. Bonds4

About 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

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 (PubChem CID 98369073) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxy-1-[(1R)-1-phenylethyl]pyrimidine-2,4-dione
PubChem CID98369073
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxy-1-[(1R)-1-phenylethyl]pyrimidine-2,4-dione
SMILESCCN1CCc2c([nH]c3ccccc23)[C@@H]1c1c(O)n([C@H](C)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H26N4O3/c1-3-28-14-13-18-17-11-7-8-12-19(17)26-21(18)22(28)20-23(30)27-25(32)29(24(20)31)15(2)16-9-5-4-6-10-16/h4-12,15,22,26,31H,3,13-14H2,1-2H3,(H,27,30,32)/t15-,22+/m1/s1
InChIKeyYEWBPLSESYXMLI-QRQCRPRQSA-N
XLogP3.30
TPSA94.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-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-(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-ethoxyphenyl)-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione
CID 27490923
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-iodo-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
CID 4837712
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
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
5-ethyl-6-hydroxy-1-(1-phenylethyl)pyrimidine-2,4-dione
CID 112598276
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-(3,5-dimethoxyphenyl)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 10427131

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CCc2c([nH]c3ccccc23)[C@@H]1c1c(O)n([C@H](C)c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is YEWBPLSESYXMLI-QRQCRPRQSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-3-28-14-13-18-17-11-7-8-12-19(17)26-21(18)22(28)20-23(30)27-25(32)29(24(20)31)15(2)16-9-5-4-6-10-16/h4-12,15,22,26,31H,3,13-14H2,1-2H3,(H,27,30,32)/t15-,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 430.51 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98369073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).