1-[(1-tert-butylazetidin-3-yl)methyl]-N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide

C31H32N6O2 — CID 172831976

About 1-[(1-tert-butylazetidin-3-yl)methyl]-N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide

1-[(1-tert-butylazetidin-3-yl)methyl]-N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide (PubChem CID 172831976) has the molecular formula C31H32N6O2 and a molecular weight of 520.64 g/mol. Its IUPAC name is 1-[(1-tert-butylazetidin-3-yl)methyl]-N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(1-tert-butylazetidin-3-yl)methyl]-N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide
• PubChem CID: 172831976
• Molecular Formula: C31H32N6O2
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.26
• IUPAC Name: 1-[(1-tert-butylazetidin-3-yl)methyl]-N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide
• SMILES: Cc1cc(NC(=O)c2nn(CC3CN(C(C)(C)C)C3)c3ccccc23)ccc1-c1n[nH]c(=O)c2ccccc12
• InChI: InChI=1S/C31H32N6O2/c1-19-15-21(13-14-22(19)27-23-9-5-6-10-24(23)29(38)34-33-27)32-30(39)28-25-11-7-8-12-26(25)37(35-28)18-20-16-36(17-20)31(2,3)4/h5-15,20H,16-18H2,1-4H3,(H,32,39)(H,34,38)
• InChIKey: VQDDBLGSKULOJA-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 95.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butylazetidin-3-yl)methyl]-N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide?

The IUPAC name of 1-[(1-tert-butylazetidin-3-yl)methyl]-N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide (CID 172831976) is 1-[(1-tert-butylazetidin-3-yl)methyl]-N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide.

What is the SMILES notation for 1-[(1-tert-butylazetidin-3-yl)methyl]-N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide?

The canonical SMILES for 1-[(1-tert-butylazetidin-3-yl)methyl]-N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide is Cc1cc(NC(=O)c2nn(CC3CN(C(C)(C)C)C3)c3ccccc23)ccc1-c1n[nH]c(=O)c2ccccc12.

What is the InChIKey of 1-[(1-tert-butylazetidin-3-yl)methyl]-N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide?

The InChIKey is VQDDBLGSKULOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O2/c1-19-15-21(13-14-22(19)27-23-9-5-6-10-24(23)29(38)34-33-27)32-30(39)28-25-11-7-8-12-26(25)37(35-28)18-20-16-36(17-20)31(2,3)4/h5-15,20H,16-18H2,1-4H3,(H,32,39)(H,34,38).

What are the key properties of 1-[(1-tert-butylazetidin-3-yl)methyl]-N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide?

1-[(1-tert-butylazetidin-3-yl)methyl]-N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide has a molecular weight of 520.64 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-tert-butylazetidin-3-yl)methyl]-N-[3-methyl-4-(4-oxo-3H-phthalazin-1-yl)phenyl]indazole-3-carboxamide is sourced from PubChem (CID 172831976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).