3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide

C36H46N6O3 — CID 58886545

About 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide

3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide (PubChem CID 58886545) has the molecular formula C36H46N6O3 and a molecular weight of 610.80 g/mol. Its IUPAC name is 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
• PubChem CID: 58886545
• Molecular Formula: C36H46N6O3
• Molecular Weight: 610.80 g/mol
• Exact Mass: 610.36
• IUPAC Name: 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
• SMILES: CCN1CCCC1CNC(=O)c1cccc(COc2cc(-c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)cnc2N)c1
• InChI: InChI=1S/C36H46N6O3/c1-2-40-18-6-9-32(40)24-39-35(43)29-8-5-7-26(21-29)25-45-33-22-30(23-38-34(33)37)27-10-12-28(13-11-27)36(44)42-19-14-31(15-20-42)41-16-3-4-17-41/h5,7-8,10-13,21-23,31-32H,2-4,6,9,14-20,24-25H2,1H3,(H2,37,38)(H,39,43)
• InChIKey: JUSBLZQAKWUJQE-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 104.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.80
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide?

The IUPAC name of 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide (CID 58886545) is 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide.

What is the SMILES notation for 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide?

The canonical SMILES for 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide is CCN1CCCC1CNC(=O)c1cccc(COc2cc(-c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)cnc2N)c1.

What is the InChIKey of 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide?

The InChIKey is JUSBLZQAKWUJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N6O3/c1-2-40-18-6-9-32(40)24-39-35(43)29-8-5-7-26(21-29)25-45-33-22-30(23-38-34(33)37)27-10-12-28(13-11-27)36(44)42-19-14-31(15-20-42)41-16-3-4-17-41/h5,7-8,10-13,21-23,31-32H,2-4,6,9,14-20,24-25H2,1H3,(H2,37,38)(H,39,43).

What are the key properties of 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide?

3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide has a molecular weight of 610.80 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-amino-5-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide is sourced from PubChem (CID 58886545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).