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

C22H27N3O2 — CID 170021948

IUPAC2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-[(E)-prop-1-enyl]phenol
SMILESC/C=C/c1ccc(-c2nnc(NC3CC(C)(O)C3)c3c2CCCC3)c(O)c1
InChIInChI=1S/C22H27N3O2/c1-3-6-14-9-10-18(19(26)11-14)20-16-7-4-5-8-17(16)21(25-24-20)23-15-12-22(2,27)13-15/h3,6,9-11,15,26-27H,4-5,7-8,12-13H2,1-2H3,(H,23,25)/b6-3+
InChIKeyHKKGHFXGNCGYQV-ZZXKWVIFSA-N
MW365.48 g/mol
LogP4.09
Rot. Bonds4

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

2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-[(E)-prop-1-enyl]phenol (PubChem CID 170021948) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-[(E)-prop-1-enyl]phenol.

Molecular Properties

Compound Name2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-[(E)-prop-1-enyl]phenol
PubChem CID170021948
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-[(E)-prop-1-enyl]phenol
SMILESC/C=C/c1ccc(-c2nnc(NC3CC(C)(O)C3)c3c2CCCC3)c(O)c1
InChIInChI=1S/C22H27N3O2/c1-3-6-14-9-10-18(19(26)11-14)20-16-7-4-5-8-17(16)21(25-24-20)23-15-12-22(2,27)13-15/h3,6,9-11,15,26-27H,4-5,7-8,12-13H2,1-2H3,(H,23,25)/b6-3+
InChIKeyHKKGHFXGNCGYQV-ZZXKWVIFSA-N
XLogP4.09
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.09
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-[(E)-prop-1-enyl]phenol?
The IUPAC name of 2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-[(E)-prop-1-enyl]phenol (CID 170021948) is 2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-[(E)-prop-1-enyl]phenol.
What is the SMILES notation for 2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-[(E)-prop-1-enyl]phenol?
The canonical SMILES for 2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-[(E)-prop-1-enyl]phenol is C/C=C/c1ccc(-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-[(E)-prop-1-enyl]phenol?
The InChIKey is HKKGHFXGNCGYQV-ZZXKWVIFSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-3-6-14-9-10-18(19(26)11-14)20-16-7-4-5-8-17(16)21(25-24-20)23-15-12-22(2,27)13-15/h3,6,9-11,15,26-27H,4-5,7-8,12-13H2,1-2H3,(H,23,25)/b6-3+.
What are the key properties of 2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-[(E)-prop-1-enyl]phenol?
2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]-5-[(E)-prop-1-enyl]phenol has a molecular weight of 365.48 g/mol, XLogP of 4.09, 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-[(E)-prop-1-enyl]phenol is sourced from PubChem (CID 170021948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).