2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propan-1-ol

C25H28ClN5O2 — CID 18342460

About 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propan-1-ol

2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propan-1-ol (PubChem CID 18342460) has the molecular formula C25H28ClN5O2 and a molecular weight of 465.99 g/mol. Its IUPAC name is 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propan-1-ol.

Molecular Properties

• Compound Name: 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propan-1-ol
• PubChem CID: 18342460
• Molecular Formula: C25H28ClN5O2
• Molecular Weight: 465.99 g/mol
• Exact Mass: 465.19
• IUPAC Name: 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propan-1-ol
• SMILES: [C-]#[N+]c1ccc2c(N3CCC(C(C)CO)CC3)nnc(NCc3ccc(OC)c(Cl)c3)c2c1
• InChI: InChI=1S/C25H28ClN5O2/c1-16(15-32)18-8-10-31(11-9-18)25-20-6-5-19(27-2)13-21(20)24(29-30-25)28-14-17-4-7-23(33-3)22(26)12-17/h4-7,12-13,16,18,32H,8-11,14-15H2,1,3H3,(H,28,29)
• InChIKey: IAJYHHJLIMPCSD-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 74.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.99
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propan-1-ol?

The IUPAC name of 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propan-1-ol (CID 18342460) is 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propan-1-ol.

What is the SMILES notation for 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propan-1-ol?

The canonical SMILES for 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propan-1-ol is [C-]#[N+]c1ccc2c(N3CCC(C(C)CO)CC3)nnc(NCc3ccc(OC)c(Cl)c3)c2c1.

What is the InChIKey of 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propan-1-ol?

The InChIKey is IAJYHHJLIMPCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O2/c1-16(15-32)18-8-10-31(11-9-18)25-20-6-5-19(27-2)13-21(20)24(29-30-25)28-14-17-4-7-23(33-3)22(26)12-17/h4-7,12-13,16,18,32H,8-11,14-15H2,1,3H3,(H,28,29).

What are the key properties of 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propan-1-ol?

2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propan-1-ol has a molecular weight of 465.99 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propan-1-ol is sourced from PubChem (CID 18342460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).