2-[4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol

C24H27N3O2 — CID 170027705

IUPAC2-[4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol
SMILESCOC1(C)CC(Nc2nnc(-c3ccc(C=C(C)C)cc3O)c3ccccc23)C1
InChIInChI=1S/C24H27N3O2/c1-15(2)11-16-9-10-20(21(28)12-16)22-18-7-5-6-8-19(18)23(27-26-22)25-17-13-24(3,14-17)29-4/h5-12,17,28H,13-14H2,1-4H3,(H,25,27)
InChIKeySQZNXGCZFBPMGH-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.41
Rot. Bonds5

About 2-[4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol

2-[4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol (PubChem CID 170027705) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-[4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol.

Molecular Properties

Compound Name2-[4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol
PubChem CID170027705
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name2-[4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol
SMILESCOC1(C)CC(Nc2nnc(-c3ccc(C=C(C)C)cc3O)c3ccccc23)C1
InChIInChI=1S/C24H27N3O2/c1-15(2)11-16-9-10-20(21(28)12-16)22-18-7-5-6-8-19(18)23(27-26-22)25-17-13-24(3,14-17)29-4/h5-12,17,28H,13-14H2,1-4H3,(H,25,27)
InChIKeySQZNXGCZFBPMGH-UHFFFAOYSA-N
XLogP5.41
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol?
The IUPAC name of 2-[4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol (CID 170027705) is 2-[4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol.
What is the SMILES notation for 2-[4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol?
The canonical SMILES for 2-[4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol is COC1(C)CC(Nc2nnc(-c3ccc(C=C(C)C)cc3O)c3ccccc23)C1.
What is the InChIKey of 2-[4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol?
The InChIKey is SQZNXGCZFBPMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-15(2)11-16-9-10-20(21(28)12-16)22-18-7-5-6-8-19(18)23(27-26-22)25-17-13-24(3,14-17)29-4/h5-12,17,28H,13-14H2,1-4H3,(H,25,27).
What are the key properties of 2-[4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol?
2-[4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol has a molecular weight of 389.50 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol is sourced from PubChem (CID 170027705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).