cyclobutyl-[(1S,5R)-4'-(5-methylsulfonyl-2-pyridinyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-yl]methanone

C21H29N3O4S — CID 155508560

IUPACcyclobutyl-[(1S,5R)-4'-(5-methylsulfonyl-2-pyridinyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCOC3(C[C@H]4CC[C@@H](C3)N4C(=O)C3CCC3)C2)nc1
InChIInChI=1S/C21H29N3O4S/c1-29(26,27)18-7-8-19(22-13-18)23-9-10-28-21(14-23)11-16-5-6-17(12-21)24(16)20(25)15-3-2-4-15/h7-8,13,15-17H,2-6,9-12,14H2,1H3/t16-,17+,21?
InChIKeyUBELNLZRDSDUOT-QRTHJKPMSA-N
MW419.55 g/mol
LogP2.01
Rot. Bonds3

About cyclobutyl-[(1S,5R)-4'-(5-methylsulfonyl-2-pyridinyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-yl]methanone

cyclobutyl-[(1S,5R)-4'-(5-methylsulfonyl-2-pyridinyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-yl]methanone (PubChem CID 155508560) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is cyclobutyl-[(1S,5R)-4'-(5-methylsulfonyl-2-pyridinyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[(1S,5R)-4'-(5-methylsulfonyl-2-pyridinyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-yl]methanone
PubChem CID155508560
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Namecyclobutyl-[(1S,5R)-4'-(5-methylsulfonyl-2-pyridinyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCOC3(C[C@H]4CC[C@@H](C3)N4C(=O)C3CCC3)C2)nc1
InChIInChI=1S/C21H29N3O4S/c1-29(26,27)18-7-8-19(22-13-18)23-9-10-28-21(14-23)11-16-5-6-17(12-21)24(16)20(25)15-3-2-4-15/h7-8,13,15-17H,2-6,9-12,14H2,1H3/t16-,17+,21?
InChIKeyUBELNLZRDSDUOT-QRTHJKPMSA-N
XLogP2.01
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[(1S,5R)-4'-(5-methylsulfonyl-2-pyridinyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-yl]methanone?
The IUPAC name of cyclobutyl-[(1S,5R)-4'-(5-methylsulfonyl-2-pyridinyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-yl]methanone (CID 155508560) is cyclobutyl-[(1S,5R)-4'-(5-methylsulfonyl-2-pyridinyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-yl]methanone.
What is the SMILES notation for cyclobutyl-[(1S,5R)-4'-(5-methylsulfonyl-2-pyridinyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-yl]methanone?
The canonical SMILES for cyclobutyl-[(1S,5R)-4'-(5-methylsulfonyl-2-pyridinyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-yl]methanone is CS(=O)(=O)c1ccc(N2CCOC3(C[C@H]4CC[C@@H](C3)N4C(=O)C3CCC3)C2)nc1.
What is the InChIKey of cyclobutyl-[(1S,5R)-4'-(5-methylsulfonyl-2-pyridinyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-yl]methanone?
The InChIKey is UBELNLZRDSDUOT-QRTHJKPMSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-29(26,27)18-7-8-19(22-13-18)23-9-10-28-21(14-23)11-16-5-6-17(12-21)24(16)20(25)15-3-2-4-15/h7-8,13,15-17H,2-6,9-12,14H2,1H3/t16-,17+,21?.
What are the key properties of cyclobutyl-[(1S,5R)-4'-(5-methylsulfonyl-2-pyridinyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-yl]methanone?
cyclobutyl-[(1S,5R)-4'-(5-methylsulfonyl-2-pyridinyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-yl]methanone has a molecular weight of 419.55 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[(1S,5R)-4'-(5-methylsulfonyl-2-pyridinyl)spiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-yl]methanone is sourced from PubChem (CID 155508560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).