2-[4-[(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]indazole-7-carboxamide

C28H29N5O — CID 87362155

About 2-[4-[(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]indazole-7-carboxamide

2-[4-[(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]indazole-7-carboxamide (PubChem CID 87362155) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-[4-[(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]indazole-7-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]indazole-7-carboxamide
• PubChem CID: 87362155
• Molecular Formula: C28H29N5O
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.24
• IUPAC Name: 2-[4-[(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]indazole-7-carboxamide
• SMILES: NC(=O)c1cccc2cn(-c3ccc(CN4C5CCC4CN(Cc4ccccc4)C5)cc3)nc12
• InChI: InChI=1S/C28H29N5O/c29-28(34)26-8-4-7-22-17-33(30-27(22)26)23-11-9-21(10-12-23)16-32-24-13-14-25(32)19-31(18-24)15-20-5-2-1-3-6-20/h1-12,17,24-25H,13-16,18-19H2,(H2,29,34)
• InChIKey: UKGQMHTWYVBOJF-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 67.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]indazole-7-carboxamide?

The IUPAC name of 2-[4-[(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]indazole-7-carboxamide (CID 87362155) is 2-[4-[(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]indazole-7-carboxamide.

What is the SMILES notation for 2-[4-[(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]indazole-7-carboxamide?

The canonical SMILES for 2-[4-[(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]indazole-7-carboxamide is NC(=O)c1cccc2cn(-c3ccc(CN4C5CCC4CN(Cc4ccccc4)C5)cc3)nc12.

What is the InChIKey of 2-[4-[(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]indazole-7-carboxamide?

The InChIKey is UKGQMHTWYVBOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O/c29-28(34)26-8-4-7-22-17-33(30-27(22)26)23-11-9-21(10-12-23)16-32-24-13-14-25(32)19-31(18-24)15-20-5-2-1-3-6-20/h1-12,17,24-25H,13-16,18-19H2,(H2,29,34).

What are the key properties of 2-[4-[(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]indazole-7-carboxamide?

2-[4-[(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]indazole-7-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]indazole-7-carboxamide is sourced from PubChem (CID 87362155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).