N'-[5-[5-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methoxy]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-methoxy-2-pyridinyl]methanimidamide

C27H38N6O3 — CID 162453723

About N'-[5-[5-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methoxy]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-methoxy-2-pyridinyl]methanimidamide

N'-[5-[5-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methoxy]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-methoxy-2-pyridinyl]methanimidamide (PubChem CID 162453723) has the molecular formula C27H38N6O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is N'-[5-[5-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methoxy]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-methoxy-2-pyridinyl]methanimidamide.

Molecular Properties

• Compound Name: N'-[5-[5-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methoxy]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-methoxy-2-pyridinyl]methanimidamide
• PubChem CID: 162453723
• Molecular Formula: C27H38N6O3
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.30
• IUPAC Name: N'-[5-[5-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methoxy]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-methoxy-2-pyridinyl]methanimidamide
• SMILES: COc1cc(-c2[nH]c3ccc(OCC4CCN(CC(C)(C)O)CC4)nc3c2C(C)C)cnc1/N=C\N
• InChI: InChI=1S/C27H38N6O3/c1-17(2)23-24(19-12-21(35-5)26(29-13-19)30-16-28)31-20-6-7-22(32-25(20)23)36-14-18-8-10-33(11-9-18)15-27(3,4)34/h6-7,12-13,16-18,31,34H,8-11,14-15H2,1-5H3,(H2,28,29,30)
• InChIKey: UUWZLWXWDIYZBO-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 121.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[5-[5-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methoxy]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-methoxy-2-pyridinyl]methanimidamide?

The IUPAC name of N'-[5-[5-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methoxy]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-methoxy-2-pyridinyl]methanimidamide (CID 162453723) is N'-[5-[5-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methoxy]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-methoxy-2-pyridinyl]methanimidamide.

What is the SMILES notation for N'-[5-[5-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methoxy]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-methoxy-2-pyridinyl]methanimidamide?

The canonical SMILES for N'-[5-[5-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methoxy]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-methoxy-2-pyridinyl]methanimidamide is COc1cc(-c2[nH]c3ccc(OCC4CCN(CC(C)(C)O)CC4)nc3c2C(C)C)cnc1/N=C\N.

What is the InChIKey of N'-[5-[5-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methoxy]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-methoxy-2-pyridinyl]methanimidamide?

The InChIKey is UUWZLWXWDIYZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O3/c1-17(2)23-24(19-12-21(35-5)26(29-13-19)30-16-28)31-20-6-7-22(32-25(20)23)36-14-18-8-10-33(11-9-18)15-27(3,4)34/h6-7,12-13,16-18,31,34H,8-11,14-15H2,1-5H3,(H2,28,29,30).

What are the key properties of N'-[5-[5-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methoxy]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-methoxy-2-pyridinyl]methanimidamide?

N'-[5-[5-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methoxy]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-methoxy-2-pyridinyl]methanimidamide has a molecular weight of 494.64 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[5-[5-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methoxy]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-methoxy-2-pyridinyl]methanimidamide is sourced from PubChem (CID 162453723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).