6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

C25H44N4O2 — CID 140813006

About 6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (PubChem CID 140813006) has the molecular formula C25H44N4O2 and a molecular weight of 432.65 g/mol. Its IUPAC name is 6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
• PubChem CID: 140813006
• Molecular Formula: C25H44N4O2
• Molecular Weight: 432.65 g/mol
• Exact Mass: 432.35
• IUPAC Name: 6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
• SMILES: CC1CC(C)C(CN2CC3CCC(C4CCC(CNCCN)CC4)CC3C2=O)C(=O)N1
• InChI: InChI=1S/C25H44N4O2/c1-16-11-17(2)28-24(30)23(16)15-29-14-21-8-7-20(12-22(21)25(29)31)19-5-3-18(4-6-19)13-27-10-9-26/h16-23,27H,3-15,26H2,1-2H3,(H,28,30)
• InChIKey: NQFIIEYLWIOMRV-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 87.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.65
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?

The IUPAC name of 6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (CID 140813006) is 6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.

What is the SMILES notation for 6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?

The canonical SMILES for 6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is CC1CC(C)C(CN2CC3CCC(C4CCC(CNCCN)CC4)CC3C2=O)C(=O)N1.

What is the InChIKey of 6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?

The InChIKey is NQFIIEYLWIOMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N4O2/c1-16-11-17(2)28-24(30)23(16)15-29-14-21-8-7-20(12-22(21)25(29)31)19-5-3-18(4-6-19)13-27-10-9-26/h16-23,27H,3-15,26H2,1-2H3,(H,28,30).

What are the key properties of 6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?

6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one has a molecular weight of 432.65 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(2-aminoethylamino)methyl]cyclohexyl]-2-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is sourced from PubChem (CID 140813006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).