2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol

C23H29N3O2 — CID 170021953

IUPAC2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol
SMILESCC(C)=Cc1ccc(-c2nnc(NC3CC(C)(O)C3)c3c2CCCC3)c(O)c1
InChIInChI=1S/C23H29N3O2/c1-14(2)10-15-8-9-19(20(27)11-15)21-17-6-4-5-7-18(17)22(26-25-21)24-16-12-23(3,28)13-16/h8-11,16,27-28H,4-7,12-13H2,1-3H3,(H,24,26)
InChIKeyGCHARMRSPDINBY-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.48
Rot. Bonds4

About 2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol

2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol (PubChem CID 170021953) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol.

Molecular Properties

Compound Name2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol
PubChem CID170021953
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol
SMILESCC(C)=Cc1ccc(-c2nnc(NC3CC(C)(O)C3)c3c2CCCC3)c(O)c1
InChIInChI=1S/C23H29N3O2/c1-14(2)10-15-8-9-19(20(27)11-15)21-17-6-4-5-7-18(17)22(26-25-21)24-16-12-23(3,28)13-16/h8-11,16,27-28H,4-7,12-13H2,1-3H3,(H,24,26)
InChIKeyGCHARMRSPDINBY-UHFFFAOYSA-N
XLogP4.48
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol?
The IUPAC name of 2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol (CID 170021953) is 2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol.
What is the SMILES notation for 2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol?
The canonical SMILES for 2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol is CC(C)=Cc1ccc(-c2nnc(NC3CC(C)(O)C3)c3c2CCCC3)c(O)c1.
What is the InChIKey of 2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol?
The InChIKey is GCHARMRSPDINBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-14(2)10-15-8-9-19(20(27)11-15)21-17-6-4-5-7-18(17)22(26-25-21)24-16-12-23(3,28)13-16/h8-11,16,27-28H,4-7,12-13H2,1-3H3,(H,24,26).
What are the key properties of 2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol?
2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol has a molecular weight of 379.50 g/mol, XLogP of 4.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-(2-methylprop-1-enyl)phenol is sourced from PubChem (CID 170021953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).