N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboximidamide

C23H32N6 — CID 119159170

About N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboximidamide

N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboximidamide (PubChem CID 119159170) has the molecular formula C23H32N6 and a molecular weight of 392.55 g/mol. Its IUPAC name is N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboximidamide.

Molecular Properties

• Compound Name: N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboximidamide
• PubChem CID: 119159170
• Molecular Formula: C23H32N6
• Molecular Weight: 392.55 g/mol
• Exact Mass: 392.27
• IUPAC Name: N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboximidamide
• SMILES: CCN/C(=N\CC1CCc2nnc(C)n2C1)N1CC2(CCCC2)c2ccccc21
• InChI: InChI=1S/C23H32N6/c1-3-24-22(25-14-18-10-11-21-27-26-17(2)28(21)15-18)29-16-23(12-6-7-13-23)19-8-4-5-9-20(19)29/h4-5,8-9,18H,3,6-7,10-16H2,1-2H3,(H,24,25)
• InChIKey: MELWFBBOODMUQM-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 58.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.55
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboximidamide?

The IUPAC name of N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboximidamide (CID 119159170) is N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboximidamide.

What is the SMILES notation for N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboximidamide?

The canonical SMILES for N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboximidamide is CCN/C(=N\CC1CCc2nnc(C)n2C1)N1CC2(CCCC2)c2ccccc21.

What is the InChIKey of N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboximidamide?

The InChIKey is MELWFBBOODMUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6/c1-3-24-22(25-14-18-10-11-21-27-26-17(2)28(21)15-18)29-16-23(12-6-7-13-23)19-8-4-5-9-20(19)29/h4-5,8-9,18H,3,6-7,10-16H2,1-2H3,(H,24,25).

What are the key properties of N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboximidamide?

N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboximidamide has a molecular weight of 392.55 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboximidamide is sourced from PubChem (CID 119159170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).