1-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C31H32N8O4 — CID 5279941

IUPAC1-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4nnc(C(C)(C)C)o4)CC3)c12
InChIInChI=1S/C31H32N8O4/c1-18-34-17-39(37-18)27-25-24(22(42-5)16-33-27)21(15-32-25)26(40)29(41)38-13-11-20(12-14-38)23(19-9-7-6-8-10-19)28-35-36-30(43-28)31(2,3)4/h6-10,15-17,32H,11-14H2,1-5H3
InChIKeyUVHNQAVICITERA-UHFFFAOYSA-N
MW580.65 g/mol
LogP4.45
Rot. Bonds6

About 1-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 5279941) has the molecular formula C31H32N8O4 and a molecular weight of 580.65 g/mol. Its IUPAC name is 1-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID5279941
Molecular FormulaC31H32N8O4
Molecular Weight580.65 g/mol
Exact Mass580.25
IUPAC Name1-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4nnc(C(C)(C)C)o4)CC3)c12
InChIInChI=1S/C31H32N8O4/c1-18-34-17-39(37-18)27-25-24(22(42-5)16-33-27)21(15-32-25)26(40)29(41)38-13-11-20(12-14-38)23(19-9-7-6-8-10-19)28-35-36-30(43-28)31(2,3)4/h6-10,15-17,32H,11-14H2,1-5H3
InChIKeyUVHNQAVICITERA-UHFFFAOYSA-N
XLogP4.45
TPSA144.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.65
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 5279941) is 1-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4nnc(C(C)(C)C)o4)CC3)c12.
What is the InChIKey of 1-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is UVHNQAVICITERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O4/c1-18-34-17-39(37-18)27-25-24(22(42-5)16-33-27)21(15-32-25)26(40)29(41)38-13-11-20(12-14-38)23(19-9-7-6-8-10-19)28-35-36-30(43-28)31(2,3)4/h6-10,15-17,32H,11-14H2,1-5H3.
What are the key properties of 1-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 580.65 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 5279941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).