methyl 2-[[4-[6-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

About methyl 2-[[4-[6-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

methyl 2-[[4-[6-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 167020929) has the molecular formula C33H38N6O4 and a molecular weight of 582.71 g/mol. Its IUPAC name is methyl 2-[[4-[6-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Name	methyl 2-[[4-[6-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
PubChem CID	167020929
Molecular Formula	C33H38N6O4
Molecular Weight	582.71 g/mol
Exact Mass	582.30
IUPAC Name	methyl 2-[[4-[6-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
SMILES	[H]/N=C/c1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)OC)cc5n4CC4CCO4)CC3)n2)cc1NC
InChI	InChI=1S/C33H38N6O4/c1-35-29-16-22(6-7-25(29)18-34)21-43-32-5-3-4-27(37-32)23-10-13-38(14-11-23)20-31-36-28-9-8-24(33(40)41-2)17-30(28)39(31)19-26-12-15-42-26/h3-9,16-18,23,26,34-35H,10-15,19-21H2,1-2H3/b34-18+
InChIKey	PWJMWQVFGUXXOQ-FABQOPTDSA-N
XLogP	5.00
TPSA	114.59 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	11
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[6-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (CID 167020929) is methyl 2-[[4-[6-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[6-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[6-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is [H]/N=C/c1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)OC)cc5n4CC4CCO4)CC3)n2)cc1NC.

What is the InChIKey of methyl 2-[[4-[6-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The InChIKey is PWJMWQVFGUXXOQ-FABQOPTDSA-N. The full InChI is InChI=1S/C33H38N6O4/c1-35-29-16-22(6-7-25(29)18-34)21-43-32-5-3-4-27(37-32)23-10-13-38(14-11-23)20-31-36-28-9-8-24(33(40)41-2)17-30(28)39(31)19-26-12-15-42-26/h3-9,16-18,23,26,34-35H,10-15,19-21H2,1-2H3/b34-18+.

What are the key properties of methyl 2-[[4-[6-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

methyl 2-[[4-[6-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 582.71 g/mol, XLogP of 5.00, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[6-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 167020929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).