2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(3-methylbut-1-ynyl)phenol

C25H31N3O2 — CID 170027710

IUPAC2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(3-methylbut-1-ynyl)phenol
SMILESCOC1(C)CC(Nc2nnc(-c3ccc(C#CC(C)C)cc3O)c3c2CCCC3)C1
InChIInChI=1S/C25H31N3O2/c1-16(2)9-10-17-11-12-21(22(29)13-17)23-19-7-5-6-8-20(19)24(28-27-23)26-18-14-25(3,15-18)30-4/h11-13,16,18,29H,5-8,14-15H2,1-4H3,(H,26,28)
InChIKeyGGJWBTJNIIJCOP-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.71
Rot. Bonds4

About 2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(3-methylbut-1-ynyl)phenol

2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(3-methylbut-1-ynyl)phenol (PubChem CID 170027710) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(3-methylbut-1-ynyl)phenol.

Molecular Properties

Compound Name2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(3-methylbut-1-ynyl)phenol
PubChem CID170027710
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(3-methylbut-1-ynyl)phenol
SMILESCOC1(C)CC(Nc2nnc(-c3ccc(C#CC(C)C)cc3O)c3c2CCCC3)C1
InChIInChI=1S/C25H31N3O2/c1-16(2)9-10-17-11-12-21(22(29)13-17)23-19-7-5-6-8-20(19)24(28-27-23)26-18-14-25(3,15-18)30-4/h11-13,16,18,29H,5-8,14-15H2,1-4H3,(H,26,28)
InChIKeyGGJWBTJNIIJCOP-UHFFFAOYSA-N
XLogP4.71
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(3-methylbut-1-ynyl)phenol?
The IUPAC name of 2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(3-methylbut-1-ynyl)phenol (CID 170027710) is 2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(3-methylbut-1-ynyl)phenol.
What is the SMILES notation for 2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(3-methylbut-1-ynyl)phenol?
The canonical SMILES for 2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(3-methylbut-1-ynyl)phenol is COC1(C)CC(Nc2nnc(-c3ccc(C#CC(C)C)cc3O)c3c2CCCC3)C1.
What is the InChIKey of 2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(3-methylbut-1-ynyl)phenol?
The InChIKey is GGJWBTJNIIJCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-16(2)9-10-17-11-12-21(22(29)13-17)23-19-7-5-6-8-20(19)24(28-27-23)26-18-14-25(3,15-18)30-4/h11-13,16,18,29H,5-8,14-15H2,1-4H3,(H,26,28).
What are the key properties of 2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(3-methylbut-1-ynyl)phenol?
2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(3-methylbut-1-ynyl)phenol has a molecular weight of 405.54 g/mol, XLogP of 4.71, 4 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]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(3-methylbut-1-ynyl)phenol is sourced from PubChem (CID 170027710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).