[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methanone

C22H26N4O3 — CID 25415500

IUPAC[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methanone
SMILESCC1CCN(c2ccc(C(=O)N3CCC[C@H]3c3cccnc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H26N4O3/c1-16-8-12-24(13-9-16)20-7-6-17(14-21(20)26(28)29)22(27)25-11-3-5-19(25)18-4-2-10-23-15-18/h2,4,6-7,10,14-16,19H,3,5,8-9,11-13H2,1H3/t19-/m0/s1
InChIKeyAKQOUSDDGCFHRQ-IBGZPJMESA-N
MW394.48 g/mol
LogP4.20
Rot. Bonds4

About [4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methanone

[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methanone (PubChem CID 25415500) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is [4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methanone
PubChem CID25415500
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methanone
SMILESCC1CCN(c2ccc(C(=O)N3CCC[C@H]3c3cccnc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H26N4O3/c1-16-8-12-24(13-9-16)20-7-6-17(14-21(20)26(28)29)22(27)25-11-3-5-19(25)18-4-2-10-23-15-18/h2,4,6-7,10,14-16,19H,3,5,8-9,11-13H2,1H3/t19-/m0/s1
InChIKeyAKQOUSDDGCFHRQ-IBGZPJMESA-N
XLogP4.20
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119365017
(4-nitrophenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 10913511
(2S,3S)-2-methyl-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidine-3-carboxylic acid
CID 122114674
[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 51648656
1-[4-[4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2-nitrophenyl]piperazin-1-yl]ethanone
CID 55495228
(3,4-dichlorophenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 110867001
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
[2-(1-aminoethyl)piperidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
CID 119437423
(3-iodophenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 60697684
[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
(3,5-dichloro-4-methylphenyl)-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 97207892
(3,5-dimethoxyphenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 110867000

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methanone?
The IUPAC name of [4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methanone (CID 25415500) is [4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methanone is CC1CCN(c2ccc(C(=O)N3CCC[C@H]3c3cccnc3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methanone?
The InChIKey is AKQOUSDDGCFHRQ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N4O3/c1-16-8-12-24(13-9-16)20-7-6-17(14-21(20)26(28)29)22(27)25-11-3-5-19(25)18-4-2-10-23-15-18/h2,4,6-7,10,14-16,19H,3,5,8-9,11-13H2,1H3/t19-/m0/s1.
What are the key properties of [4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methanone?
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methanone has a molecular weight of 394.48 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 25415500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).