N-[1-cyclohexyl-2-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide;ethane;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzaldehyde

C55H76FN9O5 — CID 176578997

About N-[1-cyclohexyl-2-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide;ethane;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzaldehyde

N-[1-cyclohexyl-2-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide;ethane;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzaldehyde (PubChem CID 176578997) has the molecular formula C55H76FN9O5 and a molecular weight of 962.27 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide;ethane;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzaldehyde.

Molecular Properties

• Compound Name: N-[1-cyclohexyl-2-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide;ethane;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzaldehyde
• PubChem CID: 176578997
• Molecular Formula: C55H76FN9O5
• Molecular Weight: 962.27 g/mol
• Exact Mass: 961.60
• IUPAC Name: N-[1-cyclohexyl-2-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide;ethane;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzaldehyde
• SMILES: CC.CN1CCN(C(=O)CN2CCC(CN3CCN(C(=O)C(NC(=O)c4cccc(C5CCCNC5)c4)C4CCCCC4)CC3)CC2)CC1.O=Cc1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
• InChI: InChI=1S/C37H59N7O3.C16H11FN2O2.C2H6/c1-40-17-21-43(22-18-40)34(45)28-41-15-12-29(13-16-41)27-42-19-23-44(24-20-42)37(47)35(30-7-3-2-4-8-30)39-36(46)32-10-5-9-31(25-32)33-11-6-14-38-26-33;17-14-6-5-10(7-11(14)9-20)8-15-12-3-1-2-4-13(12)16(21)19-18-15;1-2/h5,9-10,25,29-30,33,35,38H,2-4,6-8,11-24,26-28H2,1H3,(H,39,46);1-7,9H,8H2,(H,19,21);1-2H3
• InChIKey: UQFZDGHHCSVOIX-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 154.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.27
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide;ethane;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzaldehyde?

The IUPAC name of N-[1-cyclohexyl-2-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide;ethane;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzaldehyde (CID 176578997) is N-[1-cyclohexyl-2-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide;ethane;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzaldehyde.

What is the SMILES notation for N-[1-cyclohexyl-2-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide;ethane;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzaldehyde?

The canonical SMILES for N-[1-cyclohexyl-2-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide;ethane;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzaldehyde is CC.CN1CCN(C(=O)CN2CCC(CN3CCN(C(=O)C(NC(=O)c4cccc(C5CCCNC5)c4)C4CCCCC4)CC3)CC2)CC1.O=Cc1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.

What is the InChIKey of N-[1-cyclohexyl-2-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide;ethane;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzaldehyde?

The InChIKey is UQFZDGHHCSVOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H59N7O3.C16H11FN2O2.C2H6/c1-40-17-21-43(22-18-40)34(45)28-41-15-12-29(13-16-41)27-42-19-23-44(24-20-42)37(47)35(30-7-3-2-4-8-30)39-36(46)32-10-5-9-31(25-32)33-11-6-14-38-26-33;17-14-6-5-10(7-11(14)9-20)8-15-12-3-1-2-4-13(12)16(21)19-18-15;1-2/h5,9-10,25,29-30,33,35,38H,2-4,6-8,11-24,26-28H2,1H3,(H,39,46);1-7,9H,8H2,(H,19,21);1-2H3.

What are the key properties of N-[1-cyclohexyl-2-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide;ethane;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzaldehyde?

N-[1-cyclohexyl-2-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide;ethane;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzaldehyde has a molecular weight of 962.27 g/mol, XLogP of 5.95, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclohexyl-2-[4-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-piperidin-3-ylbenzamide;ethane;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzaldehyde is sourced from PubChem (CID 176578997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).