azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone

C20H27N3O5 — CID 31611457

IUPACazepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H27N3O5/c1-28-18-7-6-16(14-17(18)23(26)27)20(25)22-12-8-15(9-13-22)19(24)21-10-4-2-3-5-11-21/h6-7,14-15H,2-5,8-13H2,1H3
InChIKeyGGDYTXYHMOAOTB-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.86
Rot. Bonds4

About azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone

azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone (PubChem CID 31611457) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone
PubChem CID31611457
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Nameazepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H27N3O5/c1-28-18-7-6-16(14-17(18)23(26)27)20(25)22-12-8-15(9-13-22)19(24)21-10-4-2-3-5-11-21/h6-7,14-15H,2-5,8-13H2,1H3
InChIKeyGGDYTXYHMOAOTB-UHFFFAOYSA-N
XLogP2.86
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.86
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

azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone
CID 31610743
[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 8933055
(4-methoxy-3-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone
CID 95354055
N-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]acetamide
CID 49348710
(3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride
CID 119482996
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 717990
(4-methoxy-3-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413913
[3-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 80658630
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 62062492
[1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 112767115
(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825582
[4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 104784729

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone (CID 31611457) is azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone is COc1ccc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone?
The InChIKey is GGDYTXYHMOAOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-28-18-7-6-16(14-17(18)23(26)27)20(25)22-12-8-15(9-13-22)19(24)21-10-4-2-3-5-11-21/h6-7,14-15H,2-5,8-13H2,1H3.
What are the key properties of azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone?
azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone has a molecular weight of 389.45 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone is sourced from PubChem (CID 31611457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).