ethyl 5-[[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]pyridine-3-carboxylate

C33H31N7O5 — CID 5279929

IUPACethyl 5-[[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]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(C(=C2CCN(C(=O)C(=O)c3c[nH]c4c(-n5cnc(C)n5)ncc(OC)c34)CC2)c2ccccc2)c1
InChIInChI=1S/C33H31N7O5/c1-4-45-33(43)24-14-23(15-34-16-24)27(21-8-6-5-7-9-21)22-10-12-39(13-11-22)32(42)30(41)25-17-35-29-28(25)26(44-3)18-36-31(29)40-19-37-20(2)38-40/h5-9,14-19,35H,4,10-13H2,1-3H3
InChIKeyRLXFTBSBWUDJCA-UHFFFAOYSA-N
MW605.66 g/mol
LogP4.34
Rot. Bonds8

About ethyl 5-[[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]pyridine-3-carboxylate

ethyl 5-[[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]pyridine-3-carboxylate (PubChem CID 5279929) has the molecular formula C33H31N7O5 and a molecular weight of 605.66 g/mol. Its IUPAC name is ethyl 5-[[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]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[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]pyridine-3-carboxylate
PubChem CID5279929
Molecular FormulaC33H31N7O5
Molecular Weight605.66 g/mol
Exact Mass605.24
IUPAC Nameethyl 5-[[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]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(C(=C2CCN(C(=O)C(=O)c3c[nH]c4c(-n5cnc(C)n5)ncc(OC)c34)CC2)c2ccccc2)c1
InChIInChI=1S/C33H31N7O5/c1-4-45-33(43)24-14-23(15-34-16-24)27(21-8-6-5-7-9-21)22-10-12-39(13-11-22)32(42)30(41)25-17-35-29-28(25)26(44-3)18-36-31(29)40-19-37-20(2)38-40/h5-9,14-19,35H,4,10-13H2,1-3H3
InChIKeyRLXFTBSBWUDJCA-UHFFFAOYSA-N
XLogP4.34
TPSA145.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.66
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 5-[[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]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[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]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[[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]pyridine-3-carboxylate (CID 5279929) is ethyl 5-[[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]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[[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]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[[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]pyridine-3-carboxylate is CCOC(=O)c1cncc(C(=C2CCN(C(=O)C(=O)c3c[nH]c4c(-n5cnc(C)n5)ncc(OC)c34)CC2)c2ccccc2)c1.
What is the InChIKey of ethyl 5-[[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]pyridine-3-carboxylate?
The InChIKey is RLXFTBSBWUDJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N7O5/c1-4-45-33(43)24-14-23(15-34-16-24)27(21-8-6-5-7-9-21)22-10-12-39(13-11-22)32(42)30(41)25-17-35-29-28(25)26(44-3)18-36-31(29)40-19-37-20(2)38-40/h5-9,14-19,35H,4,10-13H2,1-3H3.
What are the key properties of ethyl 5-[[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]pyridine-3-carboxylate?
ethyl 5-[[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]pyridine-3-carboxylate has a molecular weight of 605.66 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[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]pyridine-3-carboxylate is sourced from PubChem (CID 5279929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).