4-[1-[1'-cyclopropyl-6'-(7-methyl-1-azoniabicyclo[3.3.1]non-5-en-3-yl)spiro[1-azabicyclo[2.2.2]octane-5,2'-piperazine]-2-yl]ethenyl]morpholin-4-ium

C28H47N5O+2 — CID 163756182

IUPAC4-[1-[1'-cyclopropyl-6'-(7-methyl-1-azoniabicyclo[3.3.1]non-5-en-3-yl)spiro[1-azabicyclo[2.2.2]octane-5,2'-piperazine]-2-yl]ethenyl]morpholin-4-ium
SMILESC=C(C1CC2CCN1CC21CNCC(C2CC3=CC(C)C[NH+](C3)C2)N1C1CC1)[NH+]1CCOCC1
InChIInChI=1S/C28H45N5O/c1-20-11-22-12-23(17-30(15-20)16-22)27-14-29-18-28(33(27)25-3-4-25)19-32-6-5-24(28)13-26(32)21(2)31-7-9-34-10-8-31/h11,20,23-27,29H,2-10,12-19H2,1H3/p+2
InChIKeyLUGJGWFDFYFASN-UHFFFAOYSA-P
MW469.72 g/mol
LogP-0.83
Rot. Bonds4

About 4-[1-[1'-cyclopropyl-6'-(7-methyl-1-azoniabicyclo[3.3.1]non-5-en-3-yl)spiro[1-azabicyclo[2.2.2]octane-5,2'-piperazine]-2-yl]ethenyl]morpholin-4-ium

4-[1-[1'-cyclopropyl-6'-(7-methyl-1-azoniabicyclo[3.3.1]non-5-en-3-yl)spiro[1-azabicyclo[2.2.2]octane-5,2'-piperazine]-2-yl]ethenyl]morpholin-4-ium (PubChem CID 163756182) has the molecular formula C28H47N5O+2 and a molecular weight of 469.72 g/mol. Its IUPAC name is 4-[1-[1'-cyclopropyl-6'-(7-methyl-1-azoniabicyclo[3.3.1]non-5-en-3-yl)spiro[1-azabicyclo[2.2.2]octane-5,2'-piperazine]-2-yl]ethenyl]morpholin-4-ium.

Molecular Properties

Compound Name4-[1-[1'-cyclopropyl-6'-(7-methyl-1-azoniabicyclo[3.3.1]non-5-en-3-yl)spiro[1-azabicyclo[2.2.2]octane-5,2'-piperazine]-2-yl]ethenyl]morpholin-4-ium
PubChem CID163756182
Molecular FormulaC28H47N5O+2
Molecular Weight469.72 g/mol
Exact Mass469.38
IUPAC Name4-[1-[1'-cyclopropyl-6'-(7-methyl-1-azoniabicyclo[3.3.1]non-5-en-3-yl)spiro[1-azabicyclo[2.2.2]octane-5,2'-piperazine]-2-yl]ethenyl]morpholin-4-ium
SMILESC=C(C1CC2CCN1CC21CNCC(C2CC3=CC(C)C[NH+](C3)C2)N1C1CC1)[NH+]1CCOCC1
InChIInChI=1S/C28H45N5O/c1-20-11-22-12-23(17-30(15-20)16-22)27-14-29-18-28(33(27)25-3-4-25)19-32-6-5-24(28)13-26(32)21(2)31-7-9-34-10-8-31/h11,20,23-27,29H,2-10,12-19H2,1H3/p+2
InChIKeyLUGJGWFDFYFASN-UHFFFAOYSA-P
XLogP-0.83
TPSA36.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.72
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[1-[1'-cyclopropyl-6'-(7-methyl-1-azoniabicyclo[3.3.1]non-5-en-3-yl)spiro[1-azabicyclo[2.2.2]octane-5,2'-piperazine]-2-yl]ethenyl]morpholin-4-ium with MolForge

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Launch Full Analysis

Related Compounds

Ethane;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;3-propan-2-ylpiperidine;4-propan-2-ylpiperidine;4-propan-2-yl-1,2,3,6-tetrahydropyridine
CID 164980329
bis(1,3-dimethyl-4-propan-2-ylpiperidine);3,3-dimethyl-4-propan-2-ylpiperidine;bis(1-methyl-4-propan-2-yl-3,6-dihydro-2H-pyridine);1-methyl-4-propan-2-ylpiperazine;bis(1-methyl-4-propan-2-ylpiperidine);3-methyl-4-propan-2-ylpiperidine;4-propan-2-ylmorpholine;4-propan-2-ylpiperidine
CID 165087819
4-[1-[1'-Cyclopropyl-6'-(7-methyl-1-azabicyclo[3.3.1]non-5-en-3-yl)spiro[1-azabicyclo[2.2.2]octane-5,2'-piperazine]-2-yl]ethenyl]morpholine
CID 163756183

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1'-cyclopropyl-6'-(7-methyl-1-azoniabicyclo[3.3.1]non-5-en-3-yl)spiro[1-azabicyclo[2.2.2]octane-5,2'-piperazine]-2-yl]ethenyl]morpholin-4-ium?
The IUPAC name of 4-[1-[1'-cyclopropyl-6'-(7-methyl-1-azoniabicyclo[3.3.1]non-5-en-3-yl)spiro[1-azabicyclo[2.2.2]octane-5,2'-piperazine]-2-yl]ethenyl]morpholin-4-ium (CID 163756182) is 4-[1-[1'-cyclopropyl-6'-(7-methyl-1-azoniabicyclo[3.3.1]non-5-en-3-yl)spiro[1-azabicyclo[2.2.2]octane-5,2'-piperazine]-2-yl]ethenyl]morpholin-4-ium.
What is the SMILES notation for 4-[1-[1'-cyclopropyl-6'-(7-methyl-1-azoniabicyclo[3.3.1]non-5-en-3-yl)spiro[1-azabicyclo[2.2.2]octane-5,2'-piperazine]-2-yl]ethenyl]morpholin-4-ium?
The canonical SMILES for 4-[1-[1'-cyclopropyl-6'-(7-methyl-1-azoniabicyclo[3.3.1]non-5-en-3-yl)spiro[1-azabicyclo[2.2.2]octane-5,2'-piperazine]-2-yl]ethenyl]morpholin-4-ium is C=C(C1CC2CCN1CC21CNCC(C2CC3=CC(C)C[NH+](C3)C2)N1C1CC1)[NH+]1CCOCC1.
What is the InChIKey of 4-[1-[1'-cyclopropyl-6'-(7-methyl-1-azoniabicyclo[3.3.1]non-5-en-3-yl)spiro[1-azabicyclo[2.2.2]octane-5,2'-piperazine]-2-yl]ethenyl]morpholin-4-ium?
The InChIKey is LUGJGWFDFYFASN-UHFFFAOYSA-P. The full InChI is InChI=1S/C28H45N5O/c1-20-11-22-12-23(17-30(15-20)16-22)27-14-29-18-28(33(27)25-3-4-25)19-32-6-5-24(28)13-26(32)21(2)31-7-9-34-10-8-31/h11,20,23-27,29H,2-10,12-19H2,1H3/p+2.
What are the key properties of 4-[1-[1'-cyclopropyl-6'-(7-methyl-1-azoniabicyclo[3.3.1]non-5-en-3-yl)spiro[1-azabicyclo[2.2.2]octane-5,2'-piperazine]-2-yl]ethenyl]morpholin-4-ium?
4-[1-[1'-cyclopropyl-6'-(7-methyl-1-azoniabicyclo[3.3.1]non-5-en-3-yl)spiro[1-azabicyclo[2.2.2]octane-5,2'-piperazine]-2-yl]ethenyl]morpholin-4-ium has a molecular weight of 469.72 g/mol, XLogP of -0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1'-cyclopropyl-6'-(7-methyl-1-azoniabicyclo[3.3.1]non-5-en-3-yl)spiro[1-azabicyclo[2.2.2]octane-5,2'-piperazine]-2-yl]ethenyl]morpholin-4-ium is sourced from PubChem (CID 163756182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).