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

IUPAC5-[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
SMILESCOc1cc(C2=CC(CN(c3ccccc3)C3CCN(C(OC(C)(C)C)=C4CC4)CC3)=CN(C)C2)cc(O)c1O
InChIInChI=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
InChIKeyOLVVIIOZVXBLHR-UHFFFAOYSA-N
MW545.72 g/mol
LogP6.11
Rot. Bonds8

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 Name5-[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 CID142818122
Molecular FormulaC33H43N3O4
Molecular Weight545.72 g/mol
Exact Mass545.33
IUPAC Name5-[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
SMILESCOc1cc(C2=CC(CN(c3ccccc3)C3CCN(C(OC(C)(C)C)=C4CC4)CC3)=CN(C)C2)cc(O)c1O
InChIInChI=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
InChIKeyOLVVIIOZVXBLHR-UHFFFAOYSA-N
XLogP6.11
TPSA68.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.72
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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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).