1-[4-[[3-(hydroxymethyl)phenyl]-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;methane

C33H34N6O4 — CID 160515526

About 1-[4-[[3-(hydroxymethyl)phenyl]-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;methane

1-[4-[[3-(hydroxymethyl)phenyl]-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;methane (PubChem CID 160515526) has the molecular formula C33H34N6O4 and a molecular weight of 578.67 g/mol. Its IUPAC name is 1-[4-[[3-(hydroxymethyl)phenyl]-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;methane.

Molecular Properties

• Compound Name: 1-[4-[[3-(hydroxymethyl)phenyl]-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;methane
• PubChem CID: 160515526
• Molecular Formula: C33H34N6O4
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.26
• IUPAC Name: 1-[4-[[3-(hydroxymethyl)phenyl]-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;methane
• SMILES: C.COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4cccc(CO)c4)CC3)c12
• InChI: InChI=1S/C32H30N6O4.CH4/c1-20-35-19-38(36-20)31-29-28(26(42-2)17-34-31)25(16-33-29)30(40)32(41)37-13-11-23(12-14-37)27(22-8-4-3-5-9-22)24-10-6-7-21(15-24)18-39;/h3-10,15-17,19,33,39H,11-14,18H2,1-2H3;1H4
• InChIKey: QTPHPYWXLDRCKI-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 126.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(hydroxymethyl)phenyl]-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;methane?

The IUPAC name of 1-[4-[[3-(hydroxymethyl)phenyl]-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;methane (CID 160515526) is 1-[4-[[3-(hydroxymethyl)phenyl]-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;methane.

What is the SMILES notation for 1-[4-[[3-(hydroxymethyl)phenyl]-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;methane?

The canonical SMILES for 1-[4-[[3-(hydroxymethyl)phenyl]-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;methane is C.COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(c4ccccc4)c4cccc(CO)c4)CC3)c12.

What is the InChIKey of 1-[4-[[3-(hydroxymethyl)phenyl]-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;methane?

The InChIKey is QTPHPYWXLDRCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O4.CH4/c1-20-35-19-38(36-20)31-29-28(26(42-2)17-34-31)25(16-33-29)30(40)32(41)37-13-11-23(12-14-37)27(22-8-4-3-5-9-22)24-10-6-7-21(15-24)18-39;/h3-10,15-17,19,33,39H,11-14,18H2,1-2H3;1H4.

What are the key properties of 1-[4-[[3-(hydroxymethyl)phenyl]-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;methane?

1-[4-[[3-(hydroxymethyl)phenyl]-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;methane has a molecular weight of 578.67 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-(hydroxymethyl)phenyl]-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;methane is sourced from PubChem (CID 160515526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).