5-ethynyl-2-[4-[[(3R)-1-[[1-(2-hydroxy-4-prop-1-ynylphenyl)-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-6-yl]methyl]piperidin-3-yl]amino]phthalazin-1-yl]phenol

C45H43N7O3 — CID 170027612

About 5-ethynyl-2-[4-[[(3R)-1-[[1-(2-hydroxy-4-prop-1-ynylphenyl)-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-6-yl]methyl]piperidin-3-yl]amino]phthalazin-1-yl]phenol

5-ethynyl-2-[4-[[(3R)-1-[[1-(2-hydroxy-4-prop-1-ynylphenyl)-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-6-yl]methyl]piperidin-3-yl]amino]phthalazin-1-yl]phenol (PubChem CID 170027612) has the molecular formula C45H43N7O3 and a molecular weight of 729.89 g/mol. Its IUPAC name is 5-ethynyl-2-[4-[[(3R)-1-[[1-(2-hydroxy-4-prop-1-ynylphenyl)-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-6-yl]methyl]piperidin-3-yl]amino]phthalazin-1-yl]phenol.

Molecular Properties

• Compound Name: 5-ethynyl-2-[4-[[(3R)-1-[[1-(2-hydroxy-4-prop-1-ynylphenyl)-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-6-yl]methyl]piperidin-3-yl]amino]phthalazin-1-yl]phenol
• PubChem CID: 170027612
• Molecular Formula: C45H43N7O3
• Molecular Weight: 729.89 g/mol
• Exact Mass: 729.34
• IUPAC Name: 5-ethynyl-2-[4-[[(3R)-1-[[1-(2-hydroxy-4-prop-1-ynylphenyl)-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-6-yl]methyl]piperidin-3-yl]amino]phthalazin-1-yl]phenol
• SMILES: C#Cc1ccc(-c2nnc(N[C@@H]3CCCN(Cc4ccc5c(-c6ccc(C#CC)cc6O)nnc(NC6CC(C)(OC)C6)c5c4)C3)c3ccccc23)c(O)c1
• InChI: InChI=1S/C45H43N7O3/c1-5-10-29-15-19-37(40(54)23-29)42-34-17-16-30(21-38(34)44(51-49-42)47-32-24-45(3,25-32)55-4)26-52-20-9-11-31(27-52)46-43-35-13-8-7-12-33(35)41(48-50-43)36-18-14-28(6-2)22-39(36)53/h2,7-8,12-19,21-23,31-32,53-54H,9,11,20,24-27H2,1,3-4H3,(H,46,50)(H,47,51)/t31-,32?,45?/m1/s1
• InChIKey: WPTOMUZHLFLMIR-UZVFJQTKSA-N
• XLogP: 7.73
• TPSA: 128.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.89
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-[4-[[(3R)-1-[[1-(2-hydroxy-4-prop-1-ynylphenyl)-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-6-yl]methyl]piperidin-3-yl]amino]phthalazin-1-yl]phenol?

The IUPAC name of 5-ethynyl-2-[4-[[(3R)-1-[[1-(2-hydroxy-4-prop-1-ynylphenyl)-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-6-yl]methyl]piperidin-3-yl]amino]phthalazin-1-yl]phenol (CID 170027612) is 5-ethynyl-2-[4-[[(3R)-1-[[1-(2-hydroxy-4-prop-1-ynylphenyl)-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-6-yl]methyl]piperidin-3-yl]amino]phthalazin-1-yl]phenol.

What is the SMILES notation for 5-ethynyl-2-[4-[[(3R)-1-[[1-(2-hydroxy-4-prop-1-ynylphenyl)-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-6-yl]methyl]piperidin-3-yl]amino]phthalazin-1-yl]phenol?

The canonical SMILES for 5-ethynyl-2-[4-[[(3R)-1-[[1-(2-hydroxy-4-prop-1-ynylphenyl)-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-6-yl]methyl]piperidin-3-yl]amino]phthalazin-1-yl]phenol is C#Cc1ccc(-c2nnc(N[C@@H]3CCCN(Cc4ccc5c(-c6ccc(C#CC)cc6O)nnc(NC6CC(C)(OC)C6)c5c4)C3)c3ccccc23)c(O)c1.

What is the InChIKey of 5-ethynyl-2-[4-[[(3R)-1-[[1-(2-hydroxy-4-prop-1-ynylphenyl)-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-6-yl]methyl]piperidin-3-yl]amino]phthalazin-1-yl]phenol?

The InChIKey is WPTOMUZHLFLMIR-UZVFJQTKSA-N. The full InChI is InChI=1S/C45H43N7O3/c1-5-10-29-15-19-37(40(54)23-29)42-34-17-16-30(21-38(34)44(51-49-42)47-32-24-45(3,25-32)55-4)26-52-20-9-11-31(27-52)46-43-35-13-8-7-12-33(35)41(48-50-43)36-18-14-28(6-2)22-39(36)53/h2,7-8,12-19,21-23,31-32,53-54H,9,11,20,24-27H2,1,3-4H3,(H,46,50)(H,47,51)/t31-,32?,45?/m1/s1.

What are the key properties of 5-ethynyl-2-[4-[[(3R)-1-[[1-(2-hydroxy-4-prop-1-ynylphenyl)-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-6-yl]methyl]piperidin-3-yl]amino]phthalazin-1-yl]phenol?

5-ethynyl-2-[4-[[(3R)-1-[[1-(2-hydroxy-4-prop-1-ynylphenyl)-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-6-yl]methyl]piperidin-3-yl]amino]phthalazin-1-yl]phenol has a molecular weight of 729.89 g/mol, XLogP of 7.73, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-2-[4-[[(3R)-1-[[1-(2-hydroxy-4-prop-1-ynylphenyl)-4-[(3-methoxy-3-methylcyclobutyl)amino]phthalazin-6-yl]methyl]piperidin-3-yl]amino]phthalazin-1-yl]phenol is sourced from PubChem (CID 170027612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).