[4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone

C17H24N3O+ — CID 11861970

IUPAC[4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CC[NH+]([C@@H]2C[C@H]3CC[C@@H]2C3)CC1
InChIInChI=1S/C17H23N3O/c21-17(14-3-5-18-6-4-14)20-9-7-19(8-10-20)16-12-13-1-2-15(16)11-13/h3-6,13,15-16H,1-2,7-12H2/p+1/t13-,15+,16+/m0/s1
InChIKeyWNJWRSLQXAKMMJ-NUEKZKHPSA-O
MW286.40 g/mol
LogP0.61
Rot. Bonds2

About [4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone

[4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone (PubChem CID 11861970) has the molecular formula C17H24N3O+ and a molecular weight of 286.40 g/mol. Its IUPAC name is [4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
PubChem CID11861970
Molecular FormulaC17H24N3O+
Molecular Weight286.40 g/mol
Exact Mass286.19
IUPAC Name[4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CC[NH+]([C@@H]2C[C@H]3CC[C@@H]2C3)CC1
InChIInChI=1S/C17H23N3O/c21-17(14-3-5-18-6-4-14)20-9-7-19(8-10-20)16-12-13-1-2-15(16)11-13/h3-6,13,15-16H,1-2,7-12H2/p+1/t13-,15+,16+/m0/s1
InChIKeyWNJWRSLQXAKMMJ-NUEKZKHPSA-O
XLogP0.61
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone with MolForge

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Related Compounds

[4-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 11897025
[4-[(1S,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 6944868
[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 6944865
4-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbaldehyde
CID 11865383
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
(4,4-dimethylpiperidin-1-yl)-pyridin-4-ylmethanone
CID 110738617
(4-iodopiperazin-1-yl)-pyridin-4-ylmethanone
CID 164591496
(3-hydroxypyrrolidin-1-yl)-pyridin-4-ylmethanone
CID 62917595
(4-iodoiodanuidylpiperazin-1-yl)-pyridin-4-ylmethanone
CID 164591502
1-(2-bicyclo[2.2.1]heptanyl)ethanamine;pyridine-4-carboxylic acid
CID 21204164
N-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyridine-4-carboxamide
CID 110821209
2-[1-(pyridine-4-carbonyl)piperidin-4-yl]acetic acid
CID 79615008

Frequently Asked Questions

What is the IUPAC name of [4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone (CID 11861970) is [4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CC[NH+]([C@@H]2C[C@H]3CC[C@@H]2C3)CC1.
What is the InChIKey of [4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone?
The InChIKey is WNJWRSLQXAKMMJ-NUEKZKHPSA-O. The full InChI is InChI=1S/C17H23N3O/c21-17(14-3-5-18-6-4-14)20-9-7-19(8-10-20)16-12-13-1-2-15(16)11-13/h3-6,13,15-16H,1-2,7-12H2/p+1/t13-,15+,16+/m0/s1.
What are the key properties of [4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone?
[4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone has a molecular weight of 286.40 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 11861970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).