[(1S,2S,4R)-2-benzyl-7-(5-chloro-2-pyridinyl)-7-azabicyclo[2.2.1]heptan-2-yl]-(4-hydroxypiperidin-1-yl)methanone

C24H28ClN3O2 — CID 135116999

IUPAC[(1S,2S,4R)-2-benzyl-7-(5-chloro-2-pyridinyl)-7-azabicyclo[2.2.1]heptan-2-yl]-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(N1CCC(O)CC1)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2c1ccc(Cl)cn1
InChIInChI=1S/C24H28ClN3O2/c25-18-6-9-22(26-16-18)28-19-7-8-21(28)24(15-19,14-17-4-2-1-3-5-17)23(30)27-12-10-20(29)11-13-27/h1-6,9,16,19-21,29H,7-8,10-15H2/t19-,21+,24+/m1/s1
InChIKeyKFESZIZUYJQGFJ-IZIIKQMZSA-N
MW425.96 g/mol
LogP3.69
Rot. Bonds4

About [(1S,2S,4R)-2-benzyl-7-(5-chloro-2-pyridinyl)-7-azabicyclo[2.2.1]heptan-2-yl]-(4-hydroxypiperidin-1-yl)methanone

[(1S,2S,4R)-2-benzyl-7-(5-chloro-2-pyridinyl)-7-azabicyclo[2.2.1]heptan-2-yl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 135116999) has the molecular formula C24H28ClN3O2 and a molecular weight of 425.96 g/mol. Its IUPAC name is [(1S,2S,4R)-2-benzyl-7-(5-chloro-2-pyridinyl)-7-azabicyclo[2.2.1]heptan-2-yl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(1S,2S,4R)-2-benzyl-7-(5-chloro-2-pyridinyl)-7-azabicyclo[2.2.1]heptan-2-yl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID135116999
Molecular FormulaC24H28ClN3O2
Molecular Weight425.96 g/mol
Exact Mass425.19
IUPAC Name[(1S,2S,4R)-2-benzyl-7-(5-chloro-2-pyridinyl)-7-azabicyclo[2.2.1]heptan-2-yl]-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(N1CCC(O)CC1)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2c1ccc(Cl)cn1
InChIInChI=1S/C24H28ClN3O2/c25-18-6-9-22(26-16-18)28-19-7-8-21(28)24(15-19,14-17-4-2-1-3-5-17)23(30)27-12-10-20(29)11-13-27/h1-6,9,16,19-21,29H,7-8,10-15H2/t19-,21+,24+/m1/s1
InChIKeyKFESZIZUYJQGFJ-IZIIKQMZSA-N
XLogP3.69
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,2S,4R)-2-benzyl-7-(5-chloro-2-pyridinyl)-7-azabicyclo[2.2.1]heptan-2-yl]-(4-hydroxypiperidin-1-yl)methanone with MolForge

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Related Compounds

(1S,2S,4R)-2-benzyl-N-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 155496272
[(1R,2R,4S)-2-benzyl-7-(cyclopropylmethyl)-7-azabicyclo[2.2.1]heptan-2-yl]-thiomorpholin-4-ylmethanone
CID 155909778
1-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]pyrimidin-4-yl]piperidin-4-ol
CID 165418204
ethyl (1S,2S,4R)-2-benzyl-7-(4-hydroxycyclohexanecarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164697415
(2-benzyl-2-bicyclo[2.2.1]heptanyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 71973265
(1R,2R,4S)-2-benzyl-7-(5-methyl-1H-imidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146037960
benzyl 3-(5-chloro-2-pyridinyl)pyrrolidine-1-carboxylate
CID 130472322
(1-benzylpyrrolidin-2-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 60578972
4-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
CID 146038918
(1R,2R,4S)-2-benzyl-7-(3-fluoro-2-methoxybenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146045233
1-(5-chloro-2-pyridinyl)piperidine-4-carboxylic acid
CID 16787048
1-[[1-(5-chloro-2-pyridinyl)triazol-4-yl]methyl]piperidin-4-ol
CID 139019651

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-2-benzyl-7-(5-chloro-2-pyridinyl)-7-azabicyclo[2.2.1]heptan-2-yl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [(1S,2S,4R)-2-benzyl-7-(5-chloro-2-pyridinyl)-7-azabicyclo[2.2.1]heptan-2-yl]-(4-hydroxypiperidin-1-yl)methanone (CID 135116999) is [(1S,2S,4R)-2-benzyl-7-(5-chloro-2-pyridinyl)-7-azabicyclo[2.2.1]heptan-2-yl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [(1S,2S,4R)-2-benzyl-7-(5-chloro-2-pyridinyl)-7-azabicyclo[2.2.1]heptan-2-yl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [(1S,2S,4R)-2-benzyl-7-(5-chloro-2-pyridinyl)-7-azabicyclo[2.2.1]heptan-2-yl]-(4-hydroxypiperidin-1-yl)methanone is O=C(N1CCC(O)CC1)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2c1ccc(Cl)cn1.
What is the InChIKey of [(1S,2S,4R)-2-benzyl-7-(5-chloro-2-pyridinyl)-7-azabicyclo[2.2.1]heptan-2-yl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is KFESZIZUYJQGFJ-IZIIKQMZSA-N. The full InChI is InChI=1S/C24H28ClN3O2/c25-18-6-9-22(26-16-18)28-19-7-8-21(28)24(15-19,14-17-4-2-1-3-5-17)23(30)27-12-10-20(29)11-13-27/h1-6,9,16,19-21,29H,7-8,10-15H2/t19-,21+,24+/m1/s1.
What are the key properties of [(1S,2S,4R)-2-benzyl-7-(5-chloro-2-pyridinyl)-7-azabicyclo[2.2.1]heptan-2-yl]-(4-hydroxypiperidin-1-yl)methanone?
[(1S,2S,4R)-2-benzyl-7-(5-chloro-2-pyridinyl)-7-azabicyclo[2.2.1]heptan-2-yl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 425.96 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-2-benzyl-7-(5-chloro-2-pyridinyl)-7-azabicyclo[2.2.1]heptan-2-yl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 135116999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).