2-[9-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-6,9-diazaspiro[4.5]decan-6-yl]-1,3-benzoxazole-4-carboxamide

C25H35N5O2 — CID 140530050

About 2-[9-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-6,9-diazaspiro[4.5]decan-6-yl]-1,3-benzoxazole-4-carboxamide

2-[9-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-6,9-diazaspiro[4.5]decan-6-yl]-1,3-benzoxazole-4-carboxamide (PubChem CID 140530050) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 2-[9-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-6,9-diazaspiro[4.5]decan-6-yl]-1,3-benzoxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[9-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-6,9-diazaspiro[4.5]decan-6-yl]-1,3-benzoxazole-4-carboxamide
• PubChem CID: 140530050
• Molecular Formula: C25H35N5O2
• Molecular Weight: 437.59 g/mol
• Exact Mass: 437.28
• IUPAC Name: 2-[9-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-6,9-diazaspiro[4.5]decan-6-yl]-1,3-benzoxazole-4-carboxamide
• SMILES: CN1C2CCCC1CC(N1CCN(c3nc4c(C(N)=O)cccc4o3)C3(CCCC3)C1)C2
• InChI: InChI=1S/C25H35N5O2/c1-28-17-6-4-7-18(28)15-19(14-17)29-12-13-30(25(16-29)10-2-3-11-25)24-27-22-20(23(26)31)8-5-9-21(22)32-24/h5,8-9,17-19H,2-4,6-7,10-16H2,1H3,(H2,26,31)
• InChIKey: XSIVNXBVLTZZDK-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 78.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.59
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[9-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-6,9-diazaspiro[4.5]decan-6-yl]-1,3-benzoxazole-4-carboxamide?

The IUPAC name of 2-[9-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-6,9-diazaspiro[4.5]decan-6-yl]-1,3-benzoxazole-4-carboxamide (CID 140530050) is 2-[9-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-6,9-diazaspiro[4.5]decan-6-yl]-1,3-benzoxazole-4-carboxamide.

What is the SMILES notation for 2-[9-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-6,9-diazaspiro[4.5]decan-6-yl]-1,3-benzoxazole-4-carboxamide?

The canonical SMILES for 2-[9-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-6,9-diazaspiro[4.5]decan-6-yl]-1,3-benzoxazole-4-carboxamide is CN1C2CCCC1CC(N1CCN(c3nc4c(C(N)=O)cccc4o3)C3(CCCC3)C1)C2.

What is the InChIKey of 2-[9-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-6,9-diazaspiro[4.5]decan-6-yl]-1,3-benzoxazole-4-carboxamide?

The InChIKey is XSIVNXBVLTZZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-28-17-6-4-7-18(28)15-19(14-17)29-12-13-30(25(16-29)10-2-3-11-25)24-27-22-20(23(26)31)8-5-9-21(22)32-24/h5,8-9,17-19H,2-4,6-7,10-16H2,1H3,(H2,26,31).

What are the key properties of 2-[9-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-6,9-diazaspiro[4.5]decan-6-yl]-1,3-benzoxazole-4-carboxamide?

2-[9-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-6,9-diazaspiro[4.5]decan-6-yl]-1,3-benzoxazole-4-carboxamide has a molecular weight of 437.59 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-6,9-diazaspiro[4.5]decan-6-yl]-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 140530050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).