N-methylformamide;2-[3-oxo-6-[4-[[4-(2-piperidin-4-yloxyethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1H-isoindol-2-yl]pentanal

C32H52N6O4 — CID 171511252

About N-methylformamide;2-[3-oxo-6-[4-[[4-(2-piperidin-4-yloxyethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1H-isoindol-2-yl]pentanal

N-methylformamide;2-[3-oxo-6-[4-[[4-(2-piperidin-4-yloxyethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1H-isoindol-2-yl]pentanal (PubChem CID 171511252) has the molecular formula C32H52N6O4 and a molecular weight of 584.81 g/mol. Its IUPAC name is N-methylformamide;2-[3-oxo-6-[4-[[4-(2-piperidin-4-yloxyethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1H-isoindol-2-yl]pentanal.

Molecular Properties

• Compound Name: N-methylformamide;2-[3-oxo-6-[4-[[4-(2-piperidin-4-yloxyethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1H-isoindol-2-yl]pentanal
• PubChem CID: 171511252
• Molecular Formula: C32H52N6O4
• Molecular Weight: 584.81 g/mol
• Exact Mass: 584.41
• IUPAC Name: N-methylformamide;2-[3-oxo-6-[4-[[4-(2-piperidin-4-yloxyethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1H-isoindol-2-yl]pentanal
• SMILES: CCCC(C=O)N1Cc2cc(N3CCC(CN4CCN(CCOC5CCNCC5)CC4)CC3)ccc2C1=O.CNC=O
• InChI: InChI=1S/C30H47N5O3.C2H5NO/c1-2-3-27(23-36)35-22-25-20-26(4-5-29(25)30(35)37)34-12-8-24(9-13-34)21-33-16-14-32(15-17-33)18-19-38-28-6-10-31-11-7-28;1-3-2-4/h4-5,20,23-24,27-28,31H,2-3,6-19,21-22H2,1H3;2H,1H3,(H,3,4)
• InChIKey: KWVAJRPFYXUTSU-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 97.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.81
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methylformamide;2-[3-oxo-6-[4-[[4-(2-piperidin-4-yloxyethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1H-isoindol-2-yl]pentanal?

The IUPAC name of N-methylformamide;2-[3-oxo-6-[4-[[4-(2-piperidin-4-yloxyethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1H-isoindol-2-yl]pentanal (CID 171511252) is N-methylformamide;2-[3-oxo-6-[4-[[4-(2-piperidin-4-yloxyethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1H-isoindol-2-yl]pentanal.

What is the SMILES notation for N-methylformamide;2-[3-oxo-6-[4-[[4-(2-piperidin-4-yloxyethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1H-isoindol-2-yl]pentanal?

The canonical SMILES for N-methylformamide;2-[3-oxo-6-[4-[[4-(2-piperidin-4-yloxyethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1H-isoindol-2-yl]pentanal is CCCC(C=O)N1Cc2cc(N3CCC(CN4CCN(CCOC5CCNCC5)CC4)CC3)ccc2C1=O.CNC=O.

What is the InChIKey of N-methylformamide;2-[3-oxo-6-[4-[[4-(2-piperidin-4-yloxyethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1H-isoindol-2-yl]pentanal?

The InChIKey is KWVAJRPFYXUTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N5O3.C2H5NO/c1-2-3-27(23-36)35-22-25-20-26(4-5-29(25)30(35)37)34-12-8-24(9-13-34)21-33-16-14-32(15-17-33)18-19-38-28-6-10-31-11-7-28;1-3-2-4/h4-5,20,23-24,27-28,31H,2-3,6-19,21-22H2,1H3;2H,1H3,(H,3,4).

What are the key properties of N-methylformamide;2-[3-oxo-6-[4-[[4-(2-piperidin-4-yloxyethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1H-isoindol-2-yl]pentanal?

N-methylformamide;2-[3-oxo-6-[4-[[4-(2-piperidin-4-yloxyethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1H-isoindol-2-yl]pentanal has a molecular weight of 584.81 g/mol, XLogP of 1.97, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methylformamide;2-[3-oxo-6-[4-[[4-(2-piperidin-4-yloxyethyl)piperazin-1-yl]methyl]piperidin-1-yl]-1H-isoindol-2-yl]pentanal is sourced from PubChem (CID 171511252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).