1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

C18H18N4O5 — CID 67949085

IUPAC1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCn1c(O)c(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)c(=O)n(C)c1=O
InChIInChI=1S/C18H18N4O5/c1-21-15(23)12(16(24)22(2)18(21)27)14-13-9(7-11(20-14)17(25)26)8-5-3-4-6-10(8)19-13/h3-6,11,14,19-20,23H,7H2,1-2H3,(H,25,26)
InChIKeySVRPRHOAEZWJLO-UHFFFAOYSA-N
MW370.37 g/mol
LogP-0.04
Rot. Bonds2

About 1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 67949085) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is 1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID67949085
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCn1c(O)c(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)c(=O)n(C)c1=O
InChIInChI=1S/C18H18N4O5/c1-21-15(23)12(16(24)22(2)18(21)27)14-13-9(7-11(20-14)17(25)26)8-5-3-4-6-10(8)19-13/h3-6,11,14,19-20,23H,7H2,1-2H3,(H,25,26)
InChIKeySVRPRHOAEZWJLO-UHFFFAOYSA-N
XLogP-0.04
TPSA129.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R)-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 854864
(1R,3R)-1-(4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 2246123
(1S,3S)-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 744952
(1S,3S)-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 712336
(1S,3R)-1-(2,4-dihydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 7032299
(1S,3R)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 745288
(1S,3R)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 987156
(1S,3S)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 811568
1-(2-methyl-1,3-dihydroisoindol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 67677960
1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 3599778
(1R,3S)-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 744809
(1S,3R)-1-[4-(dimethylamino)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 906115

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 67949085) is 1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is Cn1c(O)c(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)c(=O)n(C)c1=O.
What is the InChIKey of 1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is SVRPRHOAEZWJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5/c1-21-15(23)12(16(24)22(2)18(21)27)14-13-9(7-11(20-14)17(25)26)8-5-3-4-6-10(8)19-13/h3-6,11,14,19-20,23H,7H2,1-2H3,(H,25,26).
What are the key properties of 1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 370.37 g/mol, XLogP of -0.04, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 67949085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).