6-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]hex-5-yn-1-ol

C23H34N4O4 — CID 174174595

About 6-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]hex-5-yn-1-ol

6-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]hex-5-yn-1-ol (PubChem CID 174174595) has the molecular formula C23H34N4O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is 6-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]hex-5-yn-1-ol.

Molecular Properties

• Compound Name: 6-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]hex-5-yn-1-ol
• PubChem CID: 174174595
• Molecular Formula: C23H34N4O4
• Molecular Weight: 430.55 g/mol
• Exact Mass: 430.26
• IUPAC Name: 6-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]hex-5-yn-1-ol
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C#CCCCCO)cc1[N+](=O)[O-]
• InChI: InChI=1S/C23H34N4O4/c1-24-12-14-25(15-13-24)20-8-10-26(11-9-20)21-18-23(31-2)22(27(29)30)17-19(21)7-5-3-4-6-16-28/h17-18,20,28H,3-4,6,8-16H2,1-2H3
• InChIKey: LURBNBQGLTYGJB-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 82.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.55
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]hex-5-yn-1-ol?

The IUPAC name of 6-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]hex-5-yn-1-ol (CID 174174595) is 6-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]hex-5-yn-1-ol.

What is the SMILES notation for 6-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]hex-5-yn-1-ol?

The canonical SMILES for 6-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]hex-5-yn-1-ol is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C#CCCCCO)cc1[N+](=O)[O-].

What is the InChIKey of 6-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]hex-5-yn-1-ol?

The InChIKey is LURBNBQGLTYGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4/c1-24-12-14-25(15-13-24)20-8-10-26(11-9-20)21-18-23(31-2)22(27(29)30)17-19(21)7-5-3-4-6-16-28/h17-18,20,28H,3-4,6,8-16H2,1-2H3.

What are the key properties of 6-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]hex-5-yn-1-ol?

6-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]hex-5-yn-1-ol has a molecular weight of 430.55 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]hex-5-yn-1-ol is sourced from PubChem (CID 174174595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).