1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol

C22H22ClN5O — CID 18342439

IUPAC1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol
SMILES[C-]#[N+]c1ccc2c(N3CCC(O)CC3)nnc(NCc3ccc(C)c(Cl)c3)c2c1
InChIInChI=1S/C22H22ClN5O/c1-14-3-4-15(11-20(14)23)13-25-21-19-12-16(24-2)5-6-18(19)22(27-26-21)28-9-7-17(29)8-10-28/h3-6,11-12,17,29H,7-10,13H2,1H3,(H,25,26)
InChIKeyVULZBXDYQMATLR-UHFFFAOYSA-N
MW407.91 g/mol
LogP4.72
Rot. Bonds4

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

1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol (PubChem CID 18342439) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is 1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol
PubChem CID18342439
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC Name1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol
SMILES[C-]#[N+]c1ccc2c(N3CCC(O)CC3)nnc(NCc3ccc(C)c(Cl)c3)c2c1
InChIInChI=1S/C22H22ClN5O/c1-14-3-4-15(11-20(14)23)13-25-21-19-12-16(24-2)5-6-18(19)22(27-26-21)28-9-7-17(29)8-10-28/h3-6,11-12,17,29H,7-10,13H2,1H3,(H,25,26)
InChIKeyVULZBXDYQMATLR-UHFFFAOYSA-N
XLogP4.72
TPSA65.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol?
The IUPAC name of 1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol (CID 18342439) is 1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol.
What is the SMILES notation for 1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol?
The canonical SMILES for 1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol is [C-]#[N+]c1ccc2c(N3CCC(O)CC3)nnc(NCc3ccc(C)c(Cl)c3)c2c1.
What is the InChIKey of 1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol?
The InChIKey is VULZBXDYQMATLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O/c1-14-3-4-15(11-20(14)23)13-25-21-19-12-16(24-2)5-6-18(19)22(27-26-21)28-9-7-17(29)8-10-28/h3-6,11-12,17,29H,7-10,13H2,1H3,(H,25,26).
What are the key properties of 1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol?
1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol has a molecular weight of 407.91 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol is sourced from PubChem (CID 18342439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).