(3R)-3-[2,4-dioxo-1-[(1,4,6-trimethylindol-3-yl)methyl]pyrido[3,2-d]pyrimidin-3-yl]pentanoic acid

C24H26N4O4 — CID 46853762

IUPAC(3R)-3-[2,4-dioxo-1-[(1,4,6-trimethylindol-3-yl)methyl]pyrido[3,2-d]pyrimidin-3-yl]pentanoic acid
SMILESCC[C@H](CC(=O)O)n1c(=O)c2ncccc2n(Cc2cn(C)c3cc(C)cc(C)c23)c1=O
InChIInChI=1S/C24H26N4O4/c1-5-17(11-20(29)30)28-23(31)22-18(7-6-8-25-22)27(24(28)32)13-16-12-26(4)19-10-14(2)9-15(3)21(16)19/h6-10,12,17H,5,11,13H2,1-4H3,(H,29,30)/t17-/m1/s1
InChIKeyPCJVXTDIDUMIRR-QGZVFWFLSA-N
MW434.50 g/mol
LogP3.14
Rot. Bonds6

About (3R)-3-[2,4-dioxo-1-[(1,4,6-trimethylindol-3-yl)methyl]pyrido[3,2-d]pyrimidin-3-yl]pentanoic acid

(3R)-3-[2,4-dioxo-1-[(1,4,6-trimethylindol-3-yl)methyl]pyrido[3,2-d]pyrimidin-3-yl]pentanoic acid (PubChem CID 46853762) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is (3R)-3-[2,4-dioxo-1-[(1,4,6-trimethylindol-3-yl)methyl]pyrido[3,2-d]pyrimidin-3-yl]pentanoic acid.

Molecular Properties

Compound Name(3R)-3-[2,4-dioxo-1-[(1,4,6-trimethylindol-3-yl)methyl]pyrido[3,2-d]pyrimidin-3-yl]pentanoic acid
PubChem CID46853762
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name(3R)-3-[2,4-dioxo-1-[(1,4,6-trimethylindol-3-yl)methyl]pyrido[3,2-d]pyrimidin-3-yl]pentanoic acid
SMILESCC[C@H](CC(=O)O)n1c(=O)c2ncccc2n(Cc2cn(C)c3cc(C)cc(C)c23)c1=O
InChIInChI=1S/C24H26N4O4/c1-5-17(11-20(29)30)28-23(31)22-18(7-6-8-25-22)27(24(28)32)13-16-12-26(4)19-10-14(2)9-15(3)21(16)19/h6-10,12,17H,5,11,13H2,1-4H3,(H,29,30)/t17-/m1/s1
InChIKeyPCJVXTDIDUMIRR-QGZVFWFLSA-N
XLogP3.14
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2,4-dioxo-1-[(1,4,6-trimethylindol-3-yl)methyl]pyrido[3,2-d]pyrimidin-3-yl]pentanoic acid?
The IUPAC name of (3R)-3-[2,4-dioxo-1-[(1,4,6-trimethylindol-3-yl)methyl]pyrido[3,2-d]pyrimidin-3-yl]pentanoic acid (CID 46853762) is (3R)-3-[2,4-dioxo-1-[(1,4,6-trimethylindol-3-yl)methyl]pyrido[3,2-d]pyrimidin-3-yl]pentanoic acid.
What is the SMILES notation for (3R)-3-[2,4-dioxo-1-[(1,4,6-trimethylindol-3-yl)methyl]pyrido[3,2-d]pyrimidin-3-yl]pentanoic acid?
The canonical SMILES for (3R)-3-[2,4-dioxo-1-[(1,4,6-trimethylindol-3-yl)methyl]pyrido[3,2-d]pyrimidin-3-yl]pentanoic acid is CC[C@H](CC(=O)O)n1c(=O)c2ncccc2n(Cc2cn(C)c3cc(C)cc(C)c23)c1=O.
What is the InChIKey of (3R)-3-[2,4-dioxo-1-[(1,4,6-trimethylindol-3-yl)methyl]pyrido[3,2-d]pyrimidin-3-yl]pentanoic acid?
The InChIKey is PCJVXTDIDUMIRR-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-5-17(11-20(29)30)28-23(31)22-18(7-6-8-25-22)27(24(28)32)13-16-12-26(4)19-10-14(2)9-15(3)21(16)19/h6-10,12,17H,5,11,13H2,1-4H3,(H,29,30)/t17-/m1/s1.
What are the key properties of (3R)-3-[2,4-dioxo-1-[(1,4,6-trimethylindol-3-yl)methyl]pyrido[3,2-d]pyrimidin-3-yl]pentanoic acid?
(3R)-3-[2,4-dioxo-1-[(1,4,6-trimethylindol-3-yl)methyl]pyrido[3,2-d]pyrimidin-3-yl]pentanoic acid has a molecular weight of 434.50 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2,4-dioxo-1-[(1,4,6-trimethylindol-3-yl)methyl]pyrido[3,2-d]pyrimidin-3-yl]pentanoic acid is sourced from PubChem (CID 46853762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).