6-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-(3-oxopropyl)pyrazolo[1,5-a]pyridine-3-carboxamide;prop-2-en-1-ol

C52H51BrN10O6 — CID 161237733

About 6-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-(3-oxopropyl)pyrazolo[1,5-a]pyridine-3-carboxamide;prop-2-en-1-ol

6-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-(3-oxopropyl)pyrazolo[1,5-a]pyridine-3-carboxamide;prop-2-en-1-ol (PubChem CID 161237733) has the molecular formula C52H51BrN10O6 and a molecular weight of 991.95 g/mol. Its IUPAC name is 6-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-(3-oxopropyl)pyrazolo[1,5-a]pyridine-3-carboxamide;prop-2-en-1-ol.

Molecular Properties

• Compound Name: 6-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-(3-oxopropyl)pyrazolo[1,5-a]pyridine-3-carboxamide;prop-2-en-1-ol
• PubChem CID: 161237733
• Molecular Formula: C52H51BrN10O6
• Molecular Weight: 991.95 g/mol
• Exact Mass: 990.32
• IUPAC Name: 6-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-(3-oxopropyl)pyrazolo[1,5-a]pyridine-3-carboxamide;prop-2-en-1-ol
• SMILES: C=CCO.O=C(NC1CC2(C1)CC(c1n[nH]c(=O)c3ccccc13)C2)c1cnn2cc(Br)ccc12.O=CCCc1ccc2c(C(=O)NC3CC4(C3)CC(c3n[nH]c(=O)c5ccccc35)C4)cnn2c1
• InChI: InChI=1S/C26H25N5O3.C23H20BrN5O2.C3H6O/c32-9-3-4-16-7-8-22-21(14-27-31(22)15-16)24(33)28-18-12-26(13-18)10-17(11-26)23-19-5-1-2-6-20(19)25(34)30-29-23;24-14-5-6-19-18(11-25-29(19)12-14)21(30)26-15-9-23(10-15)7-13(8-23)20-16-3-1-2-4-17(16)22(31)28-27-20;1-2-3-4/h1-2,5-9,14-15,17-18H,3-4,10-13H2,(H,28,33)(H,30,34);1-6,11-13,15H,7-10H2,(H,26,30)(H,28,31);2,4H,1,3H2
• InChIKey: UZPCTXUFZMXLFX-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 221.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.95
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-(3-oxopropyl)pyrazolo[1,5-a]pyridine-3-carboxamide;prop-2-en-1-ol?

The IUPAC name of 6-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-(3-oxopropyl)pyrazolo[1,5-a]pyridine-3-carboxamide;prop-2-en-1-ol (CID 161237733) is 6-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-(3-oxopropyl)pyrazolo[1,5-a]pyridine-3-carboxamide;prop-2-en-1-ol.

What is the SMILES notation for 6-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-(3-oxopropyl)pyrazolo[1,5-a]pyridine-3-carboxamide;prop-2-en-1-ol?

The canonical SMILES for 6-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-(3-oxopropyl)pyrazolo[1,5-a]pyridine-3-carboxamide;prop-2-en-1-ol is C=CCO.O=C(NC1CC2(C1)CC(c1n[nH]c(=O)c3ccccc13)C2)c1cnn2cc(Br)ccc12.O=CCCc1ccc2c(C(=O)NC3CC4(C3)CC(c3n[nH]c(=O)c5ccccc35)C4)cnn2c1.

What is the InChIKey of 6-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-(3-oxopropyl)pyrazolo[1,5-a]pyridine-3-carboxamide;prop-2-en-1-ol?

The InChIKey is UZPCTXUFZMXLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3.C23H20BrN5O2.C3H6O/c32-9-3-4-16-7-8-22-21(14-27-31(22)15-16)24(33)28-18-12-26(13-18)10-17(11-26)23-19-5-1-2-6-20(19)25(34)30-29-23;24-14-5-6-19-18(11-25-29(19)12-14)21(30)26-15-9-23(10-15)7-13(8-23)20-16-3-1-2-4-17(16)22(31)28-27-20;1-2-3-4/h1-2,5-9,14-15,17-18H,3-4,10-13H2,(H,28,33)(H,30,34);1-6,11-13,15H,7-10H2,(H,26,30)(H,28,31);2,4H,1,3H2.

What are the key properties of 6-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-(3-oxopropyl)pyrazolo[1,5-a]pyridine-3-carboxamide;prop-2-en-1-ol?

6-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-(3-oxopropyl)pyrazolo[1,5-a]pyridine-3-carboxamide;prop-2-en-1-ol has a molecular weight of 991.95 g/mol, XLogP of 7.11, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]-6-(3-oxopropyl)pyrazolo[1,5-a]pyridine-3-carboxamide;prop-2-en-1-ol is sourced from PubChem (CID 161237733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).