2-methoxy-1-[1'-(1-propan-2-ylpyrrole-2-carbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone

C21H29N5O3 — CID 72910353

About 2-methoxy-1-[1'-(1-propan-2-ylpyrrole-2-carbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone

2-methoxy-1-[1'-(1-propan-2-ylpyrrole-2-carbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone (PubChem CID 72910353) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-methoxy-1-[1'-(1-propan-2-ylpyrrole-2-carbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-methoxy-1-[1'-(1-propan-2-ylpyrrole-2-carbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• PubChem CID: 72910353
• Molecular Formula: C21H29N5O3
• Molecular Weight: 399.50 g/mol
• Exact Mass: 399.23
• IUPAC Name: 2-methoxy-1-[1'-(1-propan-2-ylpyrrole-2-carbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• SMILES: COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)c1cccn1C(C)C)CC2
• InChI: InChI=1S/C21H29N5O3/c1-15(2)25-9-4-5-17(25)20(28)24-11-7-21(8-12-24)19-16(22-14-23-19)6-10-26(21)18(27)13-29-3/h4-5,9,14-15H,6-8,10-13H2,1-3H3,(H,22,23)
• InChIKey: PUUZGENINBAMQZ-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 83.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.50
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[1'-(1-propan-2-ylpyrrole-2-carbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone?

The IUPAC name of 2-methoxy-1-[1'-(1-propan-2-ylpyrrole-2-carbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone (CID 72910353) is 2-methoxy-1-[1'-(1-propan-2-ylpyrrole-2-carbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone.

What is the SMILES notation for 2-methoxy-1-[1'-(1-propan-2-ylpyrrole-2-carbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone?

The canonical SMILES for 2-methoxy-1-[1'-(1-propan-2-ylpyrrole-2-carbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone is COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)c1cccn1C(C)C)CC2.

What is the InChIKey of 2-methoxy-1-[1'-(1-propan-2-ylpyrrole-2-carbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone?

The InChIKey is PUUZGENINBAMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-15(2)25-9-4-5-17(25)20(28)24-11-7-21(8-12-24)19-16(22-14-23-19)6-10-26(21)18(27)13-29-3/h4-5,9,14-15H,6-8,10-13H2,1-3H3,(H,22,23).

What are the key properties of 2-methoxy-1-[1'-(1-propan-2-ylpyrrole-2-carbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone?

2-methoxy-1-[1'-(1-propan-2-ylpyrrole-2-carbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone has a molecular weight of 399.50 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-1-[1'-(1-propan-2-ylpyrrole-2-carbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone is sourced from PubChem (CID 72910353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).