1-[[4-[2-hydroxy-3-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]naphthalen-2-ol

C33H40N4O3 — CID 23878911

About 1-[[4-[2-hydroxy-3-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]naphthalen-2-ol

1-[[4-[2-hydroxy-3-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]naphthalen-2-ol (PubChem CID 23878911) has the molecular formula C33H40N4O3 and a molecular weight of 540.71 g/mol. Its IUPAC name is 1-[[4-[2-hydroxy-3-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 1-[[4-[2-hydroxy-3-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]naphthalen-2-ol
• PubChem CID: 23878911
• Molecular Formula: C33H40N4O3
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.31
• IUPAC Name: 1-[[4-[2-hydroxy-3-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]naphthalen-2-ol
• SMILES: Oc1ccc2ccccc2c1CN1CCN(CC(O)CN2CCN(Cc3c(O)ccc4ccccc34)CC2)CC1
• InChI: InChI=1S/C33H40N4O3/c38-27(21-34-13-17-36(18-14-34)23-30-28-7-3-1-5-25(28)9-11-32(30)39)22-35-15-19-37(20-16-35)24-31-29-8-4-2-6-26(29)10-12-33(31)40/h1-12,27,38-40H,13-24H2
• InChIKey: VMPIVTSIXZOXQJ-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 73.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-hydroxy-3-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]naphthalen-2-ol?

The IUPAC name of 1-[[4-[2-hydroxy-3-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]naphthalen-2-ol (CID 23878911) is 1-[[4-[2-hydroxy-3-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]naphthalen-2-ol.

What is the SMILES notation for 1-[[4-[2-hydroxy-3-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]naphthalen-2-ol?

The canonical SMILES for 1-[[4-[2-hydroxy-3-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]naphthalen-2-ol is Oc1ccc2ccccc2c1CN1CCN(CC(O)CN2CCN(Cc3c(O)ccc4ccccc34)CC2)CC1.

What is the InChIKey of 1-[[4-[2-hydroxy-3-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]naphthalen-2-ol?

The InChIKey is VMPIVTSIXZOXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O3/c38-27(21-34-13-17-36(18-14-34)23-30-28-7-3-1-5-25(28)9-11-32(30)39)22-35-15-19-37(20-16-35)24-31-29-8-4-2-6-26(29)10-12-33(31)40/h1-12,27,38-40H,13-24H2.

What are the key properties of 1-[[4-[2-hydroxy-3-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]naphthalen-2-ol?

1-[[4-[2-hydroxy-3-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]naphthalen-2-ol has a molecular weight of 540.71 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[2-hydroxy-3-[4-[(2-hydroxynaphthalen-1-yl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]methyl]naphthalen-2-ol is sourced from PubChem (CID 23878911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).