3-[6-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]pyrazin-2-yl]propanoic acid

C32H30N8O5 — CID 67046293

IUPAC3-[6-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]pyrazin-2-yl]propanoic acid
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4cncc(CCC(=O)O)n4)CC3)c12
InChIInChI=1S/C32H30N8O5/c1-19-36-18-40(38-19)31-29-28(25(45-2)17-35-31)23(15-34-29)30(43)32(44)39-12-10-21(11-13-39)27(20-6-4-3-5-7-20)24-16-33-14-22(37-24)8-9-26(41)42/h3-7,14-18,34H,8-13H2,1-2H3,(H,41,42)
InChIKeyQSKAVTHFNNZOEO-UHFFFAOYSA-N
MW606.64 g/mol
LogP3.58
Rot. Bonds9

About 3-[6-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]pyrazin-2-yl]propanoic acid

3-[6-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]pyrazin-2-yl]propanoic acid (PubChem CID 67046293) has the molecular formula C32H30N8O5 and a molecular weight of 606.64 g/mol. Its IUPAC name is 3-[6-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]pyrazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]pyrazin-2-yl]propanoic acid
PubChem CID67046293
Molecular FormulaC32H30N8O5
Molecular Weight606.64 g/mol
Exact Mass606.23
IUPAC Name3-[6-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]pyrazin-2-yl]propanoic acid
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4cncc(CCC(=O)O)n4)CC3)c12
InChIInChI=1S/C32H30N8O5/c1-19-36-18-40(38-19)31-29-28(25(45-2)17-35-31)23(15-34-29)30(43)32(44)39-12-10-21(11-13-39)27(20-6-4-3-5-7-20)24-16-33-14-22(37-24)8-9-26(41)42/h3-7,14-18,34H,8-13H2,1-2H3,(H,41,42)
InChIKeyQSKAVTHFNNZOEO-UHFFFAOYSA-N
XLogP3.58
TPSA169.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.64
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[6-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]pyrazin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]pyrazin-2-yl]propanoic acid?
The IUPAC name of 3-[6-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]pyrazin-2-yl]propanoic acid (CID 67046293) is 3-[6-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]pyrazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[6-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]pyrazin-2-yl]propanoic acid?
The canonical SMILES for 3-[6-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]pyrazin-2-yl]propanoic acid is COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4cncc(CCC(=O)O)n4)CC3)c12.
What is the InChIKey of 3-[6-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]pyrazin-2-yl]propanoic acid?
The InChIKey is QSKAVTHFNNZOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N8O5/c1-19-36-18-40(38-19)31-29-28(25(45-2)17-35-31)23(15-34-29)30(43)32(44)39-12-10-21(11-13-39)27(20-6-4-3-5-7-20)24-16-33-14-22(37-24)8-9-26(41)42/h3-7,14-18,34H,8-13H2,1-2H3,(H,41,42).
What are the key properties of 3-[6-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]pyrazin-2-yl]propanoic acid?
3-[6-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]pyrazin-2-yl]propanoic acid has a molecular weight of 606.64 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[1-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]pyrazin-2-yl]propanoic acid is sourced from PubChem (CID 67046293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).