2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-morpholin-4-yl-3-nitrobenzoyl)piperidin-4-yl]methanone

C25H27N3O7 — CID 16606399

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-morpholin-4-yl-3-nitrobenzoyl)piperidin-4-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C25H27N3O7/c29-24(18-2-4-22-23(16-18)35-14-13-34-22)17-5-7-27(8-6-17)25(30)19-1-3-20(21(15-19)28(31)32)26-9-11-33-12-10-26/h1-4,15-17H,5-14H2
InChIKeyHCNWDJPWICEHBP-UHFFFAOYSA-N
MW481.51 g/mol
LogP2.94
Rot. Bonds5

About 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-morpholin-4-yl-3-nitrobenzoyl)piperidin-4-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-morpholin-4-yl-3-nitrobenzoyl)piperidin-4-yl]methanone (PubChem CID 16606399) has the molecular formula C25H27N3O7 and a molecular weight of 481.51 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-morpholin-4-yl-3-nitrobenzoyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-morpholin-4-yl-3-nitrobenzoyl)piperidin-4-yl]methanone
PubChem CID16606399
Molecular FormulaC25H27N3O7
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-morpholin-4-yl-3-nitrobenzoyl)piperidin-4-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C25H27N3O7/c29-24(18-2-4-22-23(16-18)35-14-13-34-22)17-5-7-27(8-6-17)25(30)19-1-3-20(21(15-19)28(31)32)26-9-11-33-12-10-26/h1-4,15-17H,5-14H2
InChIKeyHCNWDJPWICEHBP-UHFFFAOYSA-N
XLogP2.94
TPSA111.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 52.94
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

2,3-dihydro-1,4-benzodioxin-6-yl-[1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidin-4-yl]methanone
CID 25482351
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-morpholin-4-yl-3-nitrobenzamide
CID 3491966
N-(1,3-benzodioxol-5-yl)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 26456696
1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 4845441
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 78777281
[4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 9081821
[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133453751
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 17116481
[4-[4-(4-fluorophenoxy)piperidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133345844
azepan-1-yl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methanone
CID 31611555
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780819
[4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133480607

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-morpholin-4-yl-3-nitrobenzoyl)piperidin-4-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-morpholin-4-yl-3-nitrobenzoyl)piperidin-4-yl]methanone (CID 16606399) is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-morpholin-4-yl-3-nitrobenzoyl)piperidin-4-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-morpholin-4-yl-3-nitrobenzoyl)piperidin-4-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-morpholin-4-yl-3-nitrobenzoyl)piperidin-4-yl]methanone is O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-morpholin-4-yl-3-nitrobenzoyl)piperidin-4-yl]methanone?
The InChIKey is HCNWDJPWICEHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O7/c29-24(18-2-4-22-23(16-18)35-14-13-34-22)17-5-7-27(8-6-17)25(30)19-1-3-20(21(15-19)28(31)32)26-9-11-33-12-10-26/h1-4,15-17H,5-14H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-morpholin-4-yl-3-nitrobenzoyl)piperidin-4-yl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-morpholin-4-yl-3-nitrobenzoyl)piperidin-4-yl]methanone has a molecular weight of 481.51 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-morpholin-4-yl-3-nitrobenzoyl)piperidin-4-yl]methanone is sourced from PubChem (CID 16606399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).