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

C23H26N6O3 — CID 38717695

IUPAC[4-[(3R)-3-methylpiperidin-1-yl]-3-nitrophenyl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
SMILESC[C@@H]1CCCN(c2ccc(C(=O)N3CCC[C@@H]3c3nnc4ccccn34)cc2[N+](=O)[O-])C1
InChIInChI=1S/C23H26N6O3/c1-16-6-4-11-26(15-16)18-10-9-17(14-20(18)29(31)32)23(30)27-13-5-7-19(27)22-25-24-21-8-2-3-12-28(21)22/h2-3,8-10,12,14,16,19H,4-7,11,13,15H2,1H3/t16-,19-/m1/s1
InChIKeyHAZQOZPPBDFGEG-VQIMIIECSA-N
MW434.50 g/mol
LogP3.85
Rot. Bonds4

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

[4-[(3R)-3-methylpiperidin-1-yl]-3-nitrophenyl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone (PubChem CID 38717695) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is [4-[(3R)-3-methylpiperidin-1-yl]-3-nitrophenyl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(3R)-3-methylpiperidin-1-yl]-3-nitrophenyl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
PubChem CID38717695
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name[4-[(3R)-3-methylpiperidin-1-yl]-3-nitrophenyl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
SMILESC[C@@H]1CCCN(c2ccc(C(=O)N3CCC[C@@H]3c3nnc4ccccn34)cc2[N+](=O)[O-])C1
InChIInChI=1S/C23H26N6O3/c1-16-6-4-11-26(15-16)18-10-9-17(14-20(18)29(31)32)23(30)27-13-5-7-19(27)22-25-24-21-8-2-3-12-28(21)22/h2-3,8-10,12,14,16,19H,4-7,11,13,15H2,1H3/t16-,19-/m1/s1
InChIKeyHAZQOZPPBDFGEG-VQIMIIECSA-N
XLogP3.85
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.85
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'}

Analyze [4-[(3R)-3-methylpiperidin-1-yl]-3-nitrophenyl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(2-nitrophenyl)piperidin-4-yl]-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
CID 38720251
[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
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
(2S,3S)-2-methyl-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidine-3-carboxylic acid
CID 122114674
3-[(3R)-1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 27869333
(2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119365017
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 25415500
N,N-dimethyl-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 25347780
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
(3-methoxy-4-propan-2-yloxyphenyl)-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
CID 51925753
3-nitro-4-pyrrolidin-1-yl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 51247607
N'-methyl-4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N'-phenylbenzohydrazide
CID 52535971

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3-methylpiperidin-1-yl]-3-nitrophenyl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [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) is [4-[(3R)-3-methylpiperidin-1-yl]-3-nitrophenyl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[(3R)-3-methylpiperidin-1-yl]-3-nitrophenyl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[(3R)-3-methylpiperidin-1-yl]-3-nitrophenyl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone is C[C@@H]1CCCN(c2ccc(C(=O)N3CCC[C@@H]3c3nnc4ccccn34)cc2[N+](=O)[O-])C1.
What is the InChIKey of [4-[(3R)-3-methylpiperidin-1-yl]-3-nitrophenyl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone?
The InChIKey is HAZQOZPPBDFGEG-VQIMIIECSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-16-6-4-11-26(15-16)18-10-9-17(14-20(18)29(31)32)23(30)27-13-5-7-19(27)22-25-24-21-8-2-3-12-28(21)22/h2-3,8-10,12,14,16,19H,4-7,11,13,15H2,1H3/t16-,19-/m1/s1.
What are the key properties of [4-[(3R)-3-methylpiperidin-1-yl]-3-nitrophenyl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone?
[4-[(3R)-3-methylpiperidin-1-yl]-3-nitrophenyl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone has a molecular weight of 434.50 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-3-methylpiperidin-1-yl]-3-nitrophenyl]-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 38717695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).