N-(2-methylphenyl)-N-propyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide

C26H34N6O — CID 20912397

About N-(2-methylphenyl)-N-propyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide

N-(2-methylphenyl)-N-propyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide (PubChem CID 20912397) has the molecular formula C26H34N6O and a molecular weight of 446.60 g/mol. Its IUPAC name is N-(2-methylphenyl)-N-propyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-methylphenyl)-N-propyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
• PubChem CID: 20912397
• Molecular Formula: C26H34N6O
• Molecular Weight: 446.60 g/mol
• Exact Mass: 446.28
• IUPAC Name: N-(2-methylphenyl)-N-propyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
• SMILES: CCCN(C(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)c1ccccc1C
• InChI: InChI=1S/C26H34N6O/c1-3-14-31(21-12-7-6-10-19(21)2)26(33)20-11-9-15-30(17-20)24-23-25(28-18-27-24)32-16-8-4-5-13-22(32)29-23/h6-7,10,12,18,20H,3-5,8-9,11,13-17H2,1-2H3
• InChIKey: HNFKMJYJDNVOIN-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.60
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-N-propyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?

The IUPAC name of N-(2-methylphenyl)-N-propyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide (CID 20912397) is N-(2-methylphenyl)-N-propyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide.

What is the SMILES notation for N-(2-methylphenyl)-N-propyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?

The canonical SMILES for N-(2-methylphenyl)-N-propyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide is CCCN(C(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)c1ccccc1C.

What is the InChIKey of N-(2-methylphenyl)-N-propyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?

The InChIKey is HNFKMJYJDNVOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O/c1-3-14-31(21-12-7-6-10-19(21)2)26(33)20-11-9-15-30(17-20)24-23-25(28-18-27-24)32-16-8-4-5-13-22(32)29-23/h6-7,10,12,18,20H,3-5,8-9,11,13-17H2,1-2H3.

What are the key properties of N-(2-methylphenyl)-N-propyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?

N-(2-methylphenyl)-N-propyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide has a molecular weight of 446.60 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylphenyl)-N-propyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 20912397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).