[(1S,3S,4S,5R)-1-[(7S,9S)-7-[(6-aminopiperidin-1-ium-3-yl)methyl]spiro[4.5]decan-9-yl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]azanium

C30H55N3O+2 — CID 163175643

About [(1S,3S,4S,5R)-1-[(7S,9S)-7-[(6-aminopiperidin-1-ium-3-yl)methyl]spiro[4.5]decan-9-yl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]azanium

[(1S,3S,4S,5R)-1-[(7S,9S)-7-[(6-aminopiperidin-1-ium-3-yl)methyl]spiro[4.5]decan-9-yl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]azanium (PubChem CID 163175643) has the molecular formula C30H55N3O+2 and a molecular weight of 473.79 g/mol. Its IUPAC name is [(1S,3S,4S,5R)-1-[(7S,9S)-7-[(6-aminopiperidin-1-ium-3-yl)methyl]spiro[4.5]decan-9-yl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]azanium.

Molecular Properties

• Compound Name: [(1S,3S,4S,5R)-1-[(7S,9S)-7-[(6-aminopiperidin-1-ium-3-yl)methyl]spiro[4.5]decan-9-yl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]azanium
• PubChem CID: 163175643
• Molecular Formula: C30H55N3O+2
• Molecular Weight: 473.79 g/mol
• Exact Mass: 473.43
• IUPAC Name: [(1S,3S,4S,5R)-1-[(7S,9S)-7-[(6-aminopiperidin-1-ium-3-yl)methyl]spiro[4.5]decan-9-yl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]azanium
• SMILES: C[C@@]1(C2CCCCC2)O[C@@]2([C@H]3C[C@H](CC4CCC(N)[NH2+]C4)CC4(CCCC4)C3)CC[C@H]1[C@H]([NH3+])C2
• InChI: InChI=1S/C30H53N3O/c1-28(23-7-3-2-4-8-23)25-11-14-30(34-28,19-26(25)31)24-16-22(15-21-9-10-27(32)33-20-21)17-29(18-24)12-5-6-13-29/h21-27,33H,2-20,31-32H2,1H3/p+2/t21?,22-,24-,25-,26+,27?,28-,30-/m0/s1
• InChIKey: ZJXOCDJTORTACH-GGIDJNSZSA-P
• XLogP: 4.13
• TPSA: 79.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.79
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S,5R)-1-[(7S,9S)-7-[(6-aminopiperidin-1-ium-3-yl)methyl]spiro[4.5]decan-9-yl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]azanium?

The IUPAC name of [(1S,3S,4S,5R)-1-[(7S,9S)-7-[(6-aminopiperidin-1-ium-3-yl)methyl]spiro[4.5]decan-9-yl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]azanium (CID 163175643) is [(1S,3S,4S,5R)-1-[(7S,9S)-7-[(6-aminopiperidin-1-ium-3-yl)methyl]spiro[4.5]decan-9-yl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]azanium.

What is the SMILES notation for [(1S,3S,4S,5R)-1-[(7S,9S)-7-[(6-aminopiperidin-1-ium-3-yl)methyl]spiro[4.5]decan-9-yl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]azanium?

The canonical SMILES for [(1S,3S,4S,5R)-1-[(7S,9S)-7-[(6-aminopiperidin-1-ium-3-yl)methyl]spiro[4.5]decan-9-yl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]azanium is C[C@@]1(C2CCCCC2)O[C@@]2([C@H]3C[C@H](CC4CCC(N)[NH2+]C4)CC4(CCCC4)C3)CC[C@H]1[C@H]([NH3+])C2.

What is the InChIKey of [(1S,3S,4S,5R)-1-[(7S,9S)-7-[(6-aminopiperidin-1-ium-3-yl)methyl]spiro[4.5]decan-9-yl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]azanium?

The InChIKey is ZJXOCDJTORTACH-GGIDJNSZSA-P. The full InChI is InChI=1S/C30H53N3O/c1-28(23-7-3-2-4-8-23)25-11-14-30(34-28,19-26(25)31)24-16-22(15-21-9-10-27(32)33-20-21)17-29(18-24)12-5-6-13-29/h21-27,33H,2-20,31-32H2,1H3/p+2/t21?,22-,24-,25-,26+,27?,28-,30-/m0/s1.

What are the key properties of [(1S,3S,4S,5R)-1-[(7S,9S)-7-[(6-aminopiperidin-1-ium-3-yl)methyl]spiro[4.5]decan-9-yl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]azanium?

[(1S,3S,4S,5R)-1-[(7S,9S)-7-[(6-aminopiperidin-1-ium-3-yl)methyl]spiro[4.5]decan-9-yl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]azanium has a molecular weight of 473.79 g/mol, XLogP of 4.13, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,4S,5R)-1-[(7S,9S)-7-[(6-aminopiperidin-1-ium-3-yl)methyl]spiro[4.5]decan-9-yl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]azanium is sourced from PubChem (CID 163175643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).