5-[5-[(N-[1-[cyclopropylidene-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]anilino)methyl]-1-methyl-2H-pyridin-3-yl]-3-methoxybenzene-1,2-diol

C33H43N3O4 — CID 142818122

About 5-[5-[(N-[1-[cyclopropylidene-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]anilino)methyl]-1-methyl-2H-pyridin-3-yl]-3-methoxybenzene-1,2-diol

5-[5-[(N-[1-[cyclopropylidene-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]anilino)methyl]-1-methyl-2H-pyridin-3-yl]-3-methoxybenzene-1,2-diol (PubChem CID 142818122) has the molecular formula C33H43N3O4 and a molecular weight of 545.72 g/mol. Its IUPAC name is 5-[5-[(N-[1-[cyclopropylidene-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]anilino)methyl]-1-methyl-2H-pyridin-3-yl]-3-methoxybenzene-1,2-diol.

Molecular Properties

• Compound Name: 5-[5-[(N-[1-[cyclopropylidene-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]anilino)methyl]-1-methyl-2H-pyridin-3-yl]-3-methoxybenzene-1,2-diol
• PubChem CID: 142818122
• Molecular Formula: C33H43N3O4
• Molecular Weight: 545.72 g/mol
• Exact Mass: 545.33
• IUPAC Name: 5-[5-[(N-[1-[cyclopropylidene-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]anilino)methyl]-1-methyl-2H-pyridin-3-yl]-3-methoxybenzene-1,2-diol
• SMILES: COc1cc(C2=CC(CN(c3ccccc3)C3CCN(C(OC(C)(C)C)=C4CC4)CC3)=CN(C)C2)cc(O)c1O
• InChI: InChI=1S/C33H43N3O4/c1-33(2,3)40-32(24-11-12-24)35-15-13-28(14-16-35)36(27-9-7-6-8-10-27)21-23-17-26(22-34(4)20-23)25-18-29(37)31(38)30(19-25)39-5/h6-10,17-20,28,37-38H,11-16,21-22H2,1-5H3
• InChIKey: OLVVIIOZVXBLHR-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 68.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.72
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(N-[1-[cyclopropylidene-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]anilino)methyl]-1-methyl-2H-pyridin-3-yl]-3-methoxybenzene-1,2-diol?

The IUPAC name of 5-[5-[(N-[1-[cyclopropylidene-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]anilino)methyl]-1-methyl-2H-pyridin-3-yl]-3-methoxybenzene-1,2-diol (CID 142818122) is 5-[5-[(N-[1-[cyclopropylidene-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]anilino)methyl]-1-methyl-2H-pyridin-3-yl]-3-methoxybenzene-1,2-diol.

What is the SMILES notation for 5-[5-[(N-[1-[cyclopropylidene-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]anilino)methyl]-1-methyl-2H-pyridin-3-yl]-3-methoxybenzene-1,2-diol?

The canonical SMILES for 5-[5-[(N-[1-[cyclopropylidene-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]anilino)methyl]-1-methyl-2H-pyridin-3-yl]-3-methoxybenzene-1,2-diol is COc1cc(C2=CC(CN(c3ccccc3)C3CCN(C(OC(C)(C)C)=C4CC4)CC3)=CN(C)C2)cc(O)c1O.

What is the InChIKey of 5-[5-[(N-[1-[cyclopropylidene-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]anilino)methyl]-1-methyl-2H-pyridin-3-yl]-3-methoxybenzene-1,2-diol?

The InChIKey is OLVVIIOZVXBLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O4/c1-33(2,3)40-32(24-11-12-24)35-15-13-28(14-16-35)36(27-9-7-6-8-10-27)21-23-17-26(22-34(4)20-23)25-18-29(37)31(38)30(19-25)39-5/h6-10,17-20,28,37-38H,11-16,21-22H2,1-5H3.

What are the key properties of 5-[5-[(N-[1-[cyclopropylidene-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]anilino)methyl]-1-methyl-2H-pyridin-3-yl]-3-methoxybenzene-1,2-diol?

5-[5-[(N-[1-[cyclopropylidene-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]anilino)methyl]-1-methyl-2H-pyridin-3-yl]-3-methoxybenzene-1,2-diol has a molecular weight of 545.72 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(N-[1-[cyclopropylidene-[(2-methylpropan-2-yl)oxy]methyl]piperidin-4-yl]anilino)methyl]-1-methyl-2H-pyridin-3-yl]-3-methoxybenzene-1,2-diol is sourced from PubChem (CID 142818122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).