[1-(2-nitrophenyl)piperidin-4-yl]-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone

C22H24N6O3 — CID 38720251

IUPAC[1-(2-nitrophenyl)piperidin-4-yl]-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
SMILESO=C(C1CCN(c2ccccc2[N+](=O)[O-])CC1)N1CCC[C@H]1c1nnc2ccccn12
InChIInChI=1S/C22H24N6O3/c29-22(16-10-14-25(15-11-16)17-6-1-2-7-18(17)28(30)31)26-13-5-8-19(26)21-24-23-20-9-3-4-12-27(20)21/h1-4,6-7,9,12,16,19H,5,8,10-11,13-15H2/t19-/m0/s1
InChIKeyBXOQHMYNNKSDKU-IBGZPJMESA-N
MW420.47 g/mol
LogP3.22
Rot. Bonds4

About [1-(2-nitrophenyl)piperidin-4-yl]-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone

[1-(2-nitrophenyl)piperidin-4-yl]-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone (PubChem CID 38720251) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is [1-(2-nitrophenyl)piperidin-4-yl]-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2-nitrophenyl)piperidin-4-yl]-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
PubChem CID38720251
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name[1-(2-nitrophenyl)piperidin-4-yl]-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
SMILESO=C(C1CCN(c2ccccc2[N+](=O)[O-])CC1)N1CCC[C@H]1c1nnc2ccccn12
InChIInChI=1S/C22H24N6O3/c29-22(16-10-14-25(15-11-16)17-6-1-2-7-18(17)28(30)31)26-13-5-8-19(26)21-24-23-20-9-3-4-12-27(20)21/h1-4,6-7,9,12,16,19H,5,8,10-11,13-15H2/t19-/m0/s1
InChIKeyBXOQHMYNNKSDKU-IBGZPJMESA-N
XLogP3.22
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
CID 38720533
1-(2-nitrophenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide
CID 38961699
[4-[(3R)-3-methylpiperidin-1-yl]-3-nitrophenyl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
CID 38717695
[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 27670338
azetidin-1-yl-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 78803930
[1-(4-bromobenzoyl)piperidin-4-yl]-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
CID 24516485
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 134024016
(3-hydroxypiperidin-1-yl)-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 110878633
[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
CID 31314718
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 42326502
2-cyclopent-2-en-1-yl-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone
CID 45351531
(4S)-1-(3-chlorophenyl)-4-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 51935556

Frequently Asked Questions

What is the IUPAC name of [1-(2-nitrophenyl)piperidin-4-yl]-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(2-nitrophenyl)piperidin-4-yl]-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone (CID 38720251) is [1-(2-nitrophenyl)piperidin-4-yl]-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(2-nitrophenyl)piperidin-4-yl]-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(2-nitrophenyl)piperidin-4-yl]-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone is O=C(C1CCN(c2ccccc2[N+](=O)[O-])CC1)N1CCC[C@H]1c1nnc2ccccn12.
What is the InChIKey of [1-(2-nitrophenyl)piperidin-4-yl]-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone?
The InChIKey is BXOQHMYNNKSDKU-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N6O3/c29-22(16-10-14-25(15-11-16)17-6-1-2-7-18(17)28(30)31)26-13-5-8-19(26)21-24-23-20-9-3-4-12-27(20)21/h1-4,6-7,9,12,16,19H,5,8,10-11,13-15H2/t19-/m0/s1.
What are the key properties of [1-(2-nitrophenyl)piperidin-4-yl]-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone?
[1-(2-nitrophenyl)piperidin-4-yl]-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone has a molecular weight of 420.47 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-nitrophenyl)piperidin-4-yl]-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 38720251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).