1-tert-butyl-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione

C21H26N4O3 — CID 29055051

IUPAC1-tert-butyl-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione
SMILESCCN1CCc2c([nH]c3ccccc23)[C@@H]1c1c(O)n(C(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H26N4O3/c1-5-24-11-10-13-12-8-6-7-9-14(12)22-16(13)17(24)15-18(26)23-20(28)25(19(15)27)21(2,3)4/h6-9,17,22,27H,5,10-11H2,1-4H3,(H,23,26,28)/t17-/m0/s1
InChIKeyHQBXXDAOGXVSJG-KRWDZBQOSA-N
MW382.46 g/mol
LogP2.45
Rot. Bonds2

About 1-tert-butyl-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione

1-tert-butyl-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 29055051) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-tert-butyl-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-tert-butyl-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione
PubChem CID29055051
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name1-tert-butyl-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione
SMILESCCN1CCc2c([nH]c3ccccc23)[C@@H]1c1c(O)n(C(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H26N4O3/c1-5-24-11-10-13-12-8-6-7-9-14(12)22-16(13)17(24)15-18(26)23-20(28)25(19(15)27)21(2,3)4/h6-9,17,22,27H,5,10-11H2,1-4H3,(H,23,26,28)/t17-/m0/s1
InChIKeyHQBXXDAOGXVSJG-KRWDZBQOSA-N
XLogP2.45
TPSA94.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
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-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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 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) is 1-tert-butyl-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-tert-butyl-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-tert-butyl-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione is CCN1CCc2c([nH]c3ccccc23)[C@@H]1c1c(O)n(C(C)(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 1-tert-butyl-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is HQBXXDAOGXVSJG-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-5-24-11-10-13-12-8-6-7-9-14(12)22-16(13)17(24)15-18(26)23-20(28)25(19(15)27)21(2,3)4/h6-9,17,22,27H,5,10-11H2,1-4H3,(H,23,26,28)/t17-/m0/s1.
What are the key properties of 1-tert-butyl-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione?
1-tert-butyl-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 382.46 g/mol, XLogP of 2.45, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 29055051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).