2-[[4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-3-[(2R)-2-methoxypropyl]imidazo[4,5-c]pyridine-6-carboximidamide

C30H34ClN7O4 — CID 167011470

About 2-[[4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-3-[(2R)-2-methoxypropyl]imidazo[4,5-c]pyridine-6-carboximidamide

2-[[4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-3-[(2R)-2-methoxypropyl]imidazo[4,5-c]pyridine-6-carboximidamide (PubChem CID 167011470) has the molecular formula C30H34ClN7O4 and a molecular weight of 592.10 g/mol. Its IUPAC name is 2-[[4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-3-[(2R)-2-methoxypropyl]imidazo[4,5-c]pyridine-6-carboximidamide.

Molecular Properties

• Compound Name: 2-[[4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-3-[(2R)-2-methoxypropyl]imidazo[4,5-c]pyridine-6-carboximidamide
• PubChem CID: 167011470
• Molecular Formula: C30H34ClN7O4
• Molecular Weight: 592.10 g/mol
• Exact Mass: 591.24
• IUPAC Name: 2-[[4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-3-[(2R)-2-methoxypropyl]imidazo[4,5-c]pyridine-6-carboximidamide
• SMILES: CO[C@H](C)Cn1c(CN2CCC(c3cccc4c3O[C@](C)(c3ccc(Cl)cn3)O4)CC2)nc2cc(/C(N)=N/O)ncc21
• InChI: InChI=1S/C30H34ClN7O4/c1-18(40-3)16-38-24-15-33-23(29(32)36-39)13-22(24)35-27(38)17-37-11-9-19(10-12-37)21-5-4-6-25-28(21)42-30(2,41-25)26-8-7-20(31)14-34-26/h4-8,13-15,18-19,39H,9-12,16-17H2,1-3H3,(H2,32,36)/t18-,30-/m1/s1
• InChIKey: OHEZHUWTJUZTET-VPTFNQTCSA-N
• XLogP: 4.63
• TPSA: 133.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.10
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-3-[(2R)-2-methoxypropyl]imidazo[4,5-c]pyridine-6-carboximidamide?

The IUPAC name of 2-[[4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-3-[(2R)-2-methoxypropyl]imidazo[4,5-c]pyridine-6-carboximidamide (CID 167011470) is 2-[[4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-3-[(2R)-2-methoxypropyl]imidazo[4,5-c]pyridine-6-carboximidamide.

What is the SMILES notation for 2-[[4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-3-[(2R)-2-methoxypropyl]imidazo[4,5-c]pyridine-6-carboximidamide?

The canonical SMILES for 2-[[4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-3-[(2R)-2-methoxypropyl]imidazo[4,5-c]pyridine-6-carboximidamide is CO[C@H](C)Cn1c(CN2CCC(c3cccc4c3O[C@](C)(c3ccc(Cl)cn3)O4)CC2)nc2cc(/C(N)=N/O)ncc21.

What is the InChIKey of 2-[[4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-3-[(2R)-2-methoxypropyl]imidazo[4,5-c]pyridine-6-carboximidamide?

The InChIKey is OHEZHUWTJUZTET-VPTFNQTCSA-N. The full InChI is InChI=1S/C30H34ClN7O4/c1-18(40-3)16-38-24-15-33-23(29(32)36-39)13-22(24)35-27(38)17-37-11-9-19(10-12-37)21-5-4-6-25-28(21)42-30(2,41-25)26-8-7-20(31)14-34-26/h4-8,13-15,18-19,39H,9-12,16-17H2,1-3H3,(H2,32,36)/t18-,30-/m1/s1.

What are the key properties of 2-[[4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-3-[(2R)-2-methoxypropyl]imidazo[4,5-c]pyridine-6-carboximidamide?

2-[[4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-3-[(2R)-2-methoxypropyl]imidazo[4,5-c]pyridine-6-carboximidamide has a molecular weight of 592.10 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-3-[(2R)-2-methoxypropyl]imidazo[4,5-c]pyridine-6-carboximidamide is sourced from PubChem (CID 167011470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).