morpholin-4-yl-[3-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]phenyl]methanone

C21H28N6O4 — CID 133448975

IUPACmorpholin-4-yl-[3-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]phenyl]methanone
SMILESCC(C)n1cnnc1C1CCCN(c2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C21H28N6O4/c1-15(2)26-14-22-23-20(26)17-4-3-7-25(13-17)18-6-5-16(12-19(18)27(29)30)21(28)24-8-10-31-11-9-24/h5-6,12,14-15,17H,3-4,7-11,13H2,1-2H3
InChIKeyWAENODQJMYNFII-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.62
Rot. Bonds5

About morpholin-4-yl-[3-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]phenyl]methanone

morpholin-4-yl-[3-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]phenyl]methanone (PubChem CID 133448975) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is morpholin-4-yl-[3-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]phenyl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[3-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]phenyl]methanone
PubChem CID133448975
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Namemorpholin-4-yl-[3-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]phenyl]methanone
SMILESCC(C)n1cnnc1C1CCCN(c2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C21H28N6O4/c1-15(2)26-14-22-23-20(26)17-4-3-7-25(13-17)18-6-5-16(12-19(18)27(29)30)21(28)24-8-10-31-11-9-24/h5-6,12,14-15,17H,3-4,7-11,13H2,1-2H3
InChIKeyWAENODQJMYNFII-UHFFFAOYSA-N
XLogP2.62
TPSA106.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(4-iodo-2-nitrophenyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine
CID 133448933
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 78777281
1-(2,4-dinitrophenyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 43063352
[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108729655
3-bromo-5-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine
CID 133448992
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 111429772
N-methyl-4-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)-3-nitrobenzamide
CID 16962507
[4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133341758
morpholin-4-yl-[3-nitro-4-(4-propyl-1,4-diazepan-1-yl)phenyl]methanone
CID 133322486
4-[(3R)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 97253804
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 4845441

Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[3-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]phenyl]methanone?
The IUPAC name of morpholin-4-yl-[3-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]phenyl]methanone (CID 133448975) is morpholin-4-yl-[3-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]phenyl]methanone.
What is the SMILES notation for morpholin-4-yl-[3-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]phenyl]methanone?
The canonical SMILES for morpholin-4-yl-[3-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]phenyl]methanone is CC(C)n1cnnc1C1CCCN(c2ccc(C(=O)N3CCOCC3)cc2[N+](=O)[O-])C1.
What is the InChIKey of morpholin-4-yl-[3-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]phenyl]methanone?
The InChIKey is WAENODQJMYNFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4/c1-15(2)26-14-22-23-20(26)17-4-3-7-25(13-17)18-6-5-16(12-19(18)27(29)30)21(28)24-8-10-31-11-9-24/h5-6,12,14-15,17H,3-4,7-11,13H2,1-2H3.
What are the key properties of morpholin-4-yl-[3-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]phenyl]methanone?
morpholin-4-yl-[3-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]phenyl]methanone has a molecular weight of 428.49 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[3-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]phenyl]methanone is sourced from PubChem (CID 133448975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).