1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone

C20H27N3O5 — CID 38376096

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCC3(CC2)OCCO3)CC1
InChIInChI=1S/C20H27N3O5/c1-15-4-8-21(9-5-15)18-3-2-16(23(25)26)14-17(18)19(24)22-10-6-20(7-11-22)27-12-13-28-20/h2-3,14-15H,4-13H2,1H3
InChIKeyLOFYGEDIKKXHTO-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.81
Rot. Bonds3

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone (PubChem CID 38376096) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
PubChem CID38376096
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCC3(CC2)OCCO3)CC1
InChIInChI=1S/C20H27N3O5/c1-15-4-8-21(9-5-15)18-3-2-16(23(25)26)14-17(18)19(24)22-10-6-20(7-11-22)27-12-13-28-20/h2-3,14-15H,4-13H2,1H3
InChIKeyLOFYGEDIKKXHTO-UHFFFAOYSA-N
XLogP2.81
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-methylpiperidin-1-yl)-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 51143218
(3-hydroxypiperidin-1-yl)-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
CID 110878627
[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 55574519
2-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 31428060
(3-methoxyphenyl)-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]methanone
CID 55574383
[2-(4-fluorophenyl)morpholin-4-yl]-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
CID 55585139
[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone
CID 2920059
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
CID 33115586
2,5-dimethyl-N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]furan-3-carbohydrazide
CID 40676199
2-(1H-indol-3-yl)-1-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]ethanone
CID 55809775
(4-methylpiperazin-4-ium-1-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 7413761
1-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]-N-phenylpiperidine-3-carboxamide
CID 42924924

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone (CID 38376096) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone is CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCC3(CC2)OCCO3)CC1.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone?
The InChIKey is LOFYGEDIKKXHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-15-4-8-21(9-5-15)18-3-2-16(23(25)26)14-17(18)19(24)22-10-6-20(7-11-22)27-12-13-28-20/h2-3,14-15H,4-13H2,1H3.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone has a molecular weight of 389.45 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone is sourced from PubChem (CID 38376096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).