1'-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,2-dimethylspiro[indol-1-ium-3,4'-piperidine] 1-oxide

C22H29N2O+ — CID 123563979

IUPAC1'-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,2-dimethylspiro[indol-1-ium-3,4'-piperidine] 1-oxide
SMILESCC1(C)[N+](=O)c2ccccc2C12CCN(C[C@H]1C[C@@H]3C=C[C@@H]1C3)CC2
InChIInChI=1S/C22H29N2O/c1-21(2)22(19-5-3-4-6-20(19)24(21)25)9-11-23(12-10-22)15-18-14-16-7-8-17(18)13-16/h3-8,16-18H,9-15H2,1-2H3/q+1/t16-,17-,18-/m1/s1
InChIKeyQBILXWUWBJTTND-KZNAEPCWSA-N
MW337.49 g/mol
LogP4.43
Rot. Bonds2

About 1'-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,2-dimethylspiro[indol-1-ium-3,4'-piperidine] 1-oxide

1'-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,2-dimethylspiro[indol-1-ium-3,4'-piperidine] 1-oxide (PubChem CID 123563979) has the molecular formula C22H29N2O+ and a molecular weight of 337.49 g/mol. Its IUPAC name is 1'-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,2-dimethylspiro[indol-1-ium-3,4'-piperidine] 1-oxide.

Molecular Properties

Compound Name1'-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,2-dimethylspiro[indol-1-ium-3,4'-piperidine] 1-oxide
PubChem CID123563979
Molecular FormulaC22H29N2O+
Molecular Weight337.49 g/mol
Exact Mass337.23
IUPAC Name1'-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,2-dimethylspiro[indol-1-ium-3,4'-piperidine] 1-oxide
SMILESCC1(C)[N+](=O)c2ccccc2C12CCN(C[C@H]1C[C@@H]3C=C[C@@H]1C3)CC2
InChIInChI=1S/C22H29N2O/c1-21(2)22(19-5-3-4-6-20(19)24(21)25)9-11-23(12-10-22)15-18-14-16-7-8-17(18)13-16/h3-8,16-18H,9-15H2,1-2H3/q+1/t16-,17-,18-/m1/s1
InChIKeyQBILXWUWBJTTND-KZNAEPCWSA-N
XLogP4.43
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1'-(2-bicyclo[2.2.1]hept-5-enylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide;molecular hydrogen
CID 158332642
1'-(2-bicyclo[2.2.1]hept-5-enylmethyl)-N,N-dimethylspiro[3,4-dihydro-2H-1-benzazepine-5,4'-piperidine]-1-carboxamide
CID 59432279
1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine
CID 11551716
3-[(1S)-1'-[[(2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-dimethylurea
CID 59614184
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(5-fluoro-2-methoxyphenyl)-4-methoxypiperidine
CID 58772440
1-[(1S)-1'-[[(2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]pyrrolidin-2-one
CID 59433068
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-methylphenyl)methyl]piperazine
CID 1270783
ethyl N-[(1S)-1'-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]carbamate
CID 70657726
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-(2-methylphenyl)piperidine
CID 11529266
1-[1'-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]propan-2-one
CID 59614262
1'-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-6-chlorospiro[2-benzofuran-3,4'-piperidine]-1-one
CID 158320461
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-bromophenyl)piperidin-4-ol
CID 124525512

Frequently Asked Questions

What is the IUPAC name of 1'-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,2-dimethylspiro[indol-1-ium-3,4'-piperidine] 1-oxide?
The IUPAC name of 1'-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,2-dimethylspiro[indol-1-ium-3,4'-piperidine] 1-oxide (CID 123563979) is 1'-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,2-dimethylspiro[indol-1-ium-3,4'-piperidine] 1-oxide.
What is the SMILES notation for 1'-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,2-dimethylspiro[indol-1-ium-3,4'-piperidine] 1-oxide?
The canonical SMILES for 1'-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,2-dimethylspiro[indol-1-ium-3,4'-piperidine] 1-oxide is CC1(C)[N+](=O)c2ccccc2C12CCN(C[C@H]1C[C@@H]3C=C[C@@H]1C3)CC2.
What is the InChIKey of 1'-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,2-dimethylspiro[indol-1-ium-3,4'-piperidine] 1-oxide?
The InChIKey is QBILXWUWBJTTND-KZNAEPCWSA-N. The full InChI is InChI=1S/C22H29N2O/c1-21(2)22(19-5-3-4-6-20(19)24(21)25)9-11-23(12-10-22)15-18-14-16-7-8-17(18)13-16/h3-8,16-18H,9-15H2,1-2H3/q+1/t16-,17-,18-/m1/s1.
What are the key properties of 1'-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,2-dimethylspiro[indol-1-ium-3,4'-piperidine] 1-oxide?
1'-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,2-dimethylspiro[indol-1-ium-3,4'-piperidine] 1-oxide has a molecular weight of 337.49 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,2-dimethylspiro[indol-1-ium-3,4'-piperidine] 1-oxide is sourced from PubChem (CID 123563979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).