N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide

C21H32N6O — CID 119145130

About N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide

N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (PubChem CID 119145130) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.

Molecular Properties

• Compound Name: N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
• PubChem CID: 119145130
• Molecular Formula: C21H32N6O
• Molecular Weight: 384.53 g/mol
• Exact Mass: 384.26
• IUPAC Name: N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
• SMILES: C/N=C(\NCc1ccnc(N2CCN(C)CC2)c1)N1CC2C3CCC(O3)C2C1
• InChI: InChI=1S/C21H32N6O/c1-22-21(27-13-16-17(14-27)19-4-3-18(16)28-19)24-12-15-5-6-23-20(11-15)26-9-7-25(2)8-10-26/h5-6,11,16-19H,3-4,7-10,12-14H2,1-2H3,(H,22,24)
• InChIKey: IJZMPYXRMYYGKQ-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 56.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.53
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?

The IUPAC name of N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (CID 119145130) is N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.

What is the SMILES notation for N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?

The canonical SMILES for N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is C/N=C(\NCc1ccnc(N2CCN(C)CC2)c1)N1CC2C3CCC(O3)C2C1.

What is the InChIKey of N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?

The InChIKey is IJZMPYXRMYYGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O/c1-22-21(27-13-16-17(14-27)19-4-3-18(16)28-19)24-12-15-5-6-23-20(11-15)26-9-7-25(2)8-10-26/h5-6,11,16-19H,3-4,7-10,12-14H2,1-2H3,(H,22,24).

What are the key properties of N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?

N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide has a molecular weight of 384.53 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is sourced from PubChem (CID 119145130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).