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

C25H29N3O2 — CID 170027280

IUPAC5-(2-cyclopropylethynyl)-2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol
SMILESCOC1(C)CC(Nc2nnc(-c3ccc(C#CC4CC4)cc3O)c3c2CCCC3)C1
InChIInChI=1S/C25H29N3O2/c1-25(30-2)14-18(15-25)26-24-20-6-4-3-5-19(20)23(27-28-24)21-12-11-17(13-22(21)29)10-9-16-7-8-16/h11-13,16,18,29H,3-8,14-15H2,1-2H3,(H,26,28)
InChIKeyYWVGTXWVUULJKZ-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.47
Rot. Bonds4

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

5-(2-cyclopropylethynyl)-2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol (PubChem CID 170027280) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 5-(2-cyclopropylethynyl)-2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol.

Molecular Properties

Compound Name5-(2-cyclopropylethynyl)-2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol
PubChem CID170027280
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name5-(2-cyclopropylethynyl)-2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol
SMILESCOC1(C)CC(Nc2nnc(-c3ccc(C#CC4CC4)cc3O)c3c2CCCC3)C1
InChIInChI=1S/C25H29N3O2/c1-25(30-2)14-18(15-25)26-24-20-6-4-3-5-19(20)23(27-28-24)21-12-11-17(13-22(21)29)10-9-16-7-8-16/h11-13,16,18,29H,3-8,14-15H2,1-2H3,(H,26,28)
InChIKeyYWVGTXWVUULJKZ-UHFFFAOYSA-N
XLogP4.47
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.47
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 5-(2-cyclopropylethynyl)-2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol?
The IUPAC name of 5-(2-cyclopropylethynyl)-2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol (CID 170027280) is 5-(2-cyclopropylethynyl)-2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol.
What is the SMILES notation for 5-(2-cyclopropylethynyl)-2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol?
The canonical SMILES for 5-(2-cyclopropylethynyl)-2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol is COC1(C)CC(Nc2nnc(-c3ccc(C#CC4CC4)cc3O)c3c2CCCC3)C1.
What is the InChIKey of 5-(2-cyclopropylethynyl)-2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol?
The InChIKey is YWVGTXWVUULJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-25(30-2)14-18(15-25)26-24-20-6-4-3-5-19(20)23(27-28-24)21-12-11-17(13-22(21)29)10-9-16-7-8-16/h11-13,16,18,29H,3-8,14-15H2,1-2H3,(H,26,28).
What are the key properties of 5-(2-cyclopropylethynyl)-2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol?
5-(2-cyclopropylethynyl)-2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol has a molecular weight of 403.53 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclopropylethynyl)-2-[4-[(3-methoxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol is sourced from PubChem (CID 170027280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).