azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone

C21H29N3O6 — CID 31610743

IUPACazepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone
SMILESCOc1cc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H29N3O6/c1-29-18-13-16(17(24(27)28)14-19(18)30-2)21(26)23-11-7-15(8-12-23)20(25)22-9-5-3-4-6-10-22/h13-15H,3-12H2,1-2H3
InChIKeyPVVDVFOHTAIROJ-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.87
Rot. Bonds5

About azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone

azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone (PubChem CID 31610743) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone
PubChem CID31610743
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Nameazepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone
SMILESCOc1cc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H29N3O6/c1-29-18-13-16(17(24(27)28)14-19(18)30-2)21(26)23-11-7-15(8-12-23)20(25)22-9-5-3-4-6-10-22/h13-15H,3-12H2,1-2H3
InChIKeyPVVDVFOHTAIROJ-UHFFFAOYSA-N
XLogP2.87
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone
CID 31611457
1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide
CID 32978677
[(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 119412224
[2-methoxy-5-nitro-4-(piperidine-1-carbonyl)phenyl] benzoate
CID 89044199
(3S)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-3-carboxylic acid
CID 119113717
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 119638114
[3-(4-chlorophenyl)azepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 121146575
(4-methylpiperidin-1-yl)-[1-(2,4,5-trimethoxybenzoyl)piperidin-4-yl]methanone
CID 55949816
(4-amino-3,3-dimethylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 120820362
(4-amino-3-methylpiperidin-1-yl)-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 119592495
[3-(2-aminoethyl)piperidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 120727774
(4,5-dimethoxy-2-nitrophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone
CID 90566046

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone (CID 31610743) is azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone is COc1cc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone?
The InChIKey is PVVDVFOHTAIROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-29-18-13-16(17(24(27)28)14-19(18)30-2)21(26)23-11-7-15(8-12-23)20(25)22-9-5-3-4-6-10-22/h13-15H,3-12H2,1-2H3.
What are the key properties of azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone?
azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone has a molecular weight of 419.48 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone is sourced from PubChem (CID 31610743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).