8-(6-methyl-3-nitro-2-pyridinyl)-3-[1-(6-methyl-2-pyridinyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene

C21H25N5O3 — CID 90121868

IUPAC8-(6-methyl-3-nitro-2-pyridinyl)-3-[1-(6-methyl-2-pyridinyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
SMILESCc1cccc(C(C)C2=NOC3(CCN(c4nc(C)ccc4[N+](=O)[O-])CC3)C2)n1
InChIInChI=1S/C21H25N5O3/c1-14-5-4-6-17(22-14)16(3)18-13-21(29-24-18)9-11-25(12-10-21)20-19(26(27)28)8-7-15(2)23-20/h4-8,16H,9-13H2,1-3H3
InChIKeyCXZZXTKGJSTZOF-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.92
Rot. Bonds4

About 8-(6-methyl-3-nitro-2-pyridinyl)-3-[1-(6-methyl-2-pyridinyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene

8-(6-methyl-3-nitro-2-pyridinyl)-3-[1-(6-methyl-2-pyridinyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene (PubChem CID 90121868) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 8-(6-methyl-3-nitro-2-pyridinyl)-3-[1-(6-methyl-2-pyridinyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name8-(6-methyl-3-nitro-2-pyridinyl)-3-[1-(6-methyl-2-pyridinyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
PubChem CID90121868
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name8-(6-methyl-3-nitro-2-pyridinyl)-3-[1-(6-methyl-2-pyridinyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
SMILESCc1cccc(C(C)C2=NOC3(CCN(c4nc(C)ccc4[N+](=O)[O-])CC3)C2)n1
InChIInChI=1S/C21H25N5O3/c1-14-5-4-6-17(22-14)16(3)18-13-21(29-24-18)9-11-25(12-10-21)20-19(26(27)28)8-7-15(2)23-20/h4-8,16H,9-13H2,1-3H3
InChIKeyCXZZXTKGJSTZOF-UHFFFAOYSA-N
XLogP3.92
TPSA93.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 8-(6-methyl-3-nitro-2-pyridinyl)-3-[1-(6-methyl-2-pyridinyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
The IUPAC name of 8-(6-methyl-3-nitro-2-pyridinyl)-3-[1-(6-methyl-2-pyridinyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene (CID 90121868) is 8-(6-methyl-3-nitro-2-pyridinyl)-3-[1-(6-methyl-2-pyridinyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene.
What is the SMILES notation for 8-(6-methyl-3-nitro-2-pyridinyl)-3-[1-(6-methyl-2-pyridinyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
The canonical SMILES for 8-(6-methyl-3-nitro-2-pyridinyl)-3-[1-(6-methyl-2-pyridinyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene is Cc1cccc(C(C)C2=NOC3(CCN(c4nc(C)ccc4[N+](=O)[O-])CC3)C2)n1.
What is the InChIKey of 8-(6-methyl-3-nitro-2-pyridinyl)-3-[1-(6-methyl-2-pyridinyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
The InChIKey is CXZZXTKGJSTZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-14-5-4-6-17(22-14)16(3)18-13-21(29-24-18)9-11-25(12-10-21)20-19(26(27)28)8-7-15(2)23-20/h4-8,16H,9-13H2,1-3H3.
What are the key properties of 8-(6-methyl-3-nitro-2-pyridinyl)-3-[1-(6-methyl-2-pyridinyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene?
8-(6-methyl-3-nitro-2-pyridinyl)-3-[1-(6-methyl-2-pyridinyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene has a molecular weight of 395.46 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-methyl-3-nitro-2-pyridinyl)-3-[1-(6-methyl-2-pyridinyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene is sourced from PubChem (CID 90121868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).