6-hydroxy-1,3-bis(2-methylpropyl)-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione

C23H30N4O3 — CID 4965768

IUPAC6-hydroxy-1,3-bis(2-methylpropyl)-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
SMILESCC(C)Cn1c(O)c(C2NCCc3c2[nH]c2ccccc32)c(=O)n(CC(C)C)c1=O
InChIInChI=1S/C23H30N4O3/c1-13(2)11-26-21(28)18(22(29)27(23(26)30)12-14(3)4)20-19-16(9-10-24-20)15-7-5-6-8-17(15)25-19/h5-8,13-14,20,24-25,28H,9-12H2,1-4H3
InChIKeyQTGZPFITSJCCAH-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.74
Rot. Bonds5

About 6-hydroxy-1,3-bis(2-methylpropyl)-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione

6-hydroxy-1,3-bis(2-methylpropyl)-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione (PubChem CID 4965768) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 6-hydroxy-1,3-bis(2-methylpropyl)-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-1,3-bis(2-methylpropyl)-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
PubChem CID4965768
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name6-hydroxy-1,3-bis(2-methylpropyl)-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
SMILESCC(C)Cn1c(O)c(C2NCCc3c2[nH]c2ccccc32)c(=O)n(CC(C)C)c1=O
InChIInChI=1S/C23H30N4O3/c1-13(2)11-26-21(28)18(22(29)27(23(26)30)12-14(3)4)20-19-16(9-10-24-20)15-7-5-6-8-17(15)25-19/h5-8,13-14,20,24-25,28H,9-12H2,1-4H3
InChIKeyQTGZPFITSJCCAH-UHFFFAOYSA-N
XLogP2.74
TPSA92.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-1,3-bis(2-methylpropyl)-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione
CID 7095087
1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-4-one
CID 906929
1-butyl-6-hydroxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
CID 3741940
3-butyl-6-methyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1H-pyrimidine-2,4-dione;6-hydroxy-1,3-dimethyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
CID 158422850
3-butyl-6-methyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1H-pyrimidine-2,4-dione
CID 67949090
6-hydroxy-1-prop-2-enyl-2-sulfanylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one
CID 3842424
3-ethyl-6-hydroxy-2-prop-2-enylsulfanyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one
CID 135795894
1-(4-fluorophenyl)-6-hydroxy-5-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidine-2,4-dione
CID 1425229
1-(4-ethylphenyl)-6-hydroxy-2-sulfanylidene-5-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-4-one
CID 1427783
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-cyclohexyl-6-hydroxy-2-sulfanylidene-5-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-4-one
CID 1427650
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

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1,3-bis(2-methylpropyl)-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-1,3-bis(2-methylpropyl)-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione (CID 4965768) is 6-hydroxy-1,3-bis(2-methylpropyl)-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-1,3-bis(2-methylpropyl)-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-1,3-bis(2-methylpropyl)-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione is CC(C)Cn1c(O)c(C2NCCc3c2[nH]c2ccccc32)c(=O)n(CC(C)C)c1=O.
What is the InChIKey of 6-hydroxy-1,3-bis(2-methylpropyl)-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione?
The InChIKey is QTGZPFITSJCCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-13(2)11-26-21(28)18(22(29)27(23(26)30)12-14(3)4)20-19-16(9-10-24-20)15-7-5-6-8-17(15)25-19/h5-8,13-14,20,24-25,28H,9-12H2,1-4H3.
What are the key properties of 6-hydroxy-1,3-bis(2-methylpropyl)-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione?
6-hydroxy-1,3-bis(2-methylpropyl)-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione has a molecular weight of 410.52 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1,3-bis(2-methylpropyl)-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 4965768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).