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

C18H21N4O3+ — CID 7068514

IUPAC6-hydroxy-1-propyl-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione
SMILESCCCn1c(O)c([C@H]2[NH2+]CCc3c2[nH]c2ccccc32)c(=O)[nH]c1=O
InChIInChI=1S/C18H20N4O3/c1-2-9-22-17(24)13(16(23)21-18(22)25)15-14-11(7-8-19-15)10-5-3-4-6-12(10)20-14/h3-6,15,19-20,24H,2,7-9H2,1H3,(H,21,23,25)/p+1/t15-/m1/s1
InChIKeyTUDVOALMTJUCBZ-OAHLLOKOSA-O
MW341.39 g/mol
LogP0.34
Rot. Bonds3

About 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

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 (PubChem CID 7068514) has the molecular formula C18H21N4O3+ and a molecular weight of 341.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-hydroxy-1-propyl-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione
PubChem CID7068514
Molecular FormulaC18H21N4O3+
Molecular Weight341.39 g/mol
Exact Mass341.16
IUPAC Name6-hydroxy-1-propyl-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione
SMILESCCCn1c(O)c([C@H]2[NH2+]CCc3c2[nH]c2ccccc32)c(=O)[nH]c1=O
InChIInChI=1S/C18H20N4O3/c1-2-9-22-17(24)13(16(23)21-18(22)25)15-14-11(7-8-19-15)10-5-3-4-6-12(10)20-14/h3-6,15,19-20,24H,2,7-9H2,1H3,(H,21,23,25)/p+1/t15-/m1/s1
InChIKeyTUDVOALMTJUCBZ-OAHLLOKOSA-O
XLogP0.34
TPSA107.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
1-butyl-6-hydroxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
CID 3741940
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-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
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
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
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-1-iodo-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
CID 4837712
(1S)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 6936027
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-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 3352504

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCn1c(O)c([C@H]2[NH2+]CCc3c2[nH]c2ccccc32)c(=O)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is TUDVOALMTJUCBZ-OAHLLOKOSA-O. The full InChI is InChI=1S/C18H20N4O3/c1-2-9-22-17(24)13(16(23)21-18(22)25)15-14-11(7-8-19-15)10-5-3-4-6-12(10)20-14/h3-6,15,19-20,24H,2,7-9H2,1H3,(H,21,23,25)/p+1/t15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 341.39 g/mol, XLogP of 0.34, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7068514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).