(3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid

C23H24N4O4 — CID 46853713

IUPAC(3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid
SMILESCC[C@@H](CC(=O)O)n1c(=O)c2ncccc2n(Cc2cn(C)c3cccc(C)c23)c1=O
InChIInChI=1S/C23H24N4O4/c1-4-16(11-19(28)29)27-22(30)21-18(9-6-10-24-21)26(23(27)31)13-15-12-25(3)17-8-5-7-14(2)20(15)17/h5-10,12,16H,4,11,13H2,1-3H3,(H,28,29)/t16-/m0/s1
InChIKeyOWSWQJZAAMXRDV-INIZCTEOSA-N
MW420.47 g/mol
LogP2.83
Rot. Bonds6

About (3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid

(3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid (PubChem CID 46853713) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is (3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid
PubChem CID46853713
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name(3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid
SMILESCC[C@@H](CC(=O)O)n1c(=O)c2ncccc2n(Cc2cn(C)c3cccc(C)c23)c1=O
InChIInChI=1S/C23H24N4O4/c1-4-16(11-19(28)29)27-22(30)21-18(9-6-10-24-21)26(23(27)31)13-15-12-25(3)17-8-5-7-14(2)20(15)17/h5-10,12,16H,4,11,13H2,1-3H3,(H,28,29)/t16-/m0/s1
InChIKeyOWSWQJZAAMXRDV-INIZCTEOSA-N
XLogP2.83
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid?
The IUPAC name of (3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid (CID 46853713) is (3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid.
What is the SMILES notation for (3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid?
The canonical SMILES for (3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid is CC[C@@H](CC(=O)O)n1c(=O)c2ncccc2n(Cc2cn(C)c3cccc(C)c23)c1=O.
What is the InChIKey of (3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid?
The InChIKey is OWSWQJZAAMXRDV-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-4-16(11-19(28)29)27-22(30)21-18(9-6-10-24-21)26(23(27)31)13-15-12-25(3)17-8-5-7-14(2)20(15)17/h5-10,12,16H,4,11,13H2,1-3H3,(H,28,29)/t16-/m0/s1.
What are the key properties of (3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid?
(3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid has a molecular weight of 420.47 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[1-[(1,4-dimethylindol-3-yl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-3-yl]pentanoic acid is sourced from PubChem (CID 46853713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).