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

C23H31N4O3+ — CID 7095087

IUPAC6-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
SMILESCC(C)Cn1c(O)c([C@H]2[NH2+]CCc3c2[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/p+1/t20-/m1/s1
InChIKeyQTGZPFITSJCCAH-HXUWFJFHSA-O
MW411.53 g/mol
LogP1.72
Rot. Bonds5

About 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

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 (PubChem CID 7095087) has the molecular formula C23H31N4O3+ and a molecular weight of 411.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID7095087
Molecular FormulaC23H31N4O3+
Molecular Weight411.53 g/mol
Exact Mass411.24
IUPAC Name6-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
SMILESCC(C)Cn1c(O)c([C@H]2[NH2+]CCc3c2[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/p+1/t20-/m1/s1
InChIKeyQTGZPFITSJCCAH-HXUWFJFHSA-O
XLogP1.72
TPSA96.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 51.72
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

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
6-hydroxy-1-propyl-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione
CID 7068514
6-hydroxy-1-methyl-2-sulfanylidene-5-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-one
CID 7068647
6-hydroxy-1-phenyl-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione
CID 7068328
(1R)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6941367
(1S)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6936027
1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 3352504
3-(4-chlorophenyl)-2,6-dioxo-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidin-4-olate
CID 1427904
1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium acetate
CID 44658392
(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-carboxylate
CID 6920097
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Cn1c(O)c([C@H]2[NH2+]CCc3c2[nH]c2ccccc32)c(=O)n(CC(C)C)c1=O.
What is the InChIKey of 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?
The InChIKey is QTGZPFITSJCCAH-HXUWFJFHSA-O. 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/p+1/t20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 411.53 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7095087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).