methyl 3-[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-5-nitrobenzoate

C23H26N4O7 — CID 3868868

IUPACmethyl 3-[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N2CCC3(CCN(C(=O)c4c(C)noc4C)CC3)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C23H26N4O7/c1-14-19(15(2)34-24-14)21(29)25-7-4-23(5-8-25)6-9-26(13-23)20(28)16-10-17(22(30)33-3)12-18(11-16)27(31)32/h10-12H,4-9,13H2,1-3H3
InChIKeyPBLISIFMPALIRY-UHFFFAOYSA-N
MW470.48 g/mol
LogP2.75
Rot. Bonds4

About methyl 3-[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-5-nitrobenzoate

methyl 3-[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-5-nitrobenzoate (PubChem CID 3868868) has the molecular formula C23H26N4O7 and a molecular weight of 470.48 g/mol. Its IUPAC name is methyl 3-[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-5-nitrobenzoate
PubChem CID3868868
Molecular FormulaC23H26N4O7
Molecular Weight470.48 g/mol
Exact Mass470.18
IUPAC Namemethyl 3-[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N2CCC3(CCN(C(=O)c4c(C)noc4C)CC3)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C23H26N4O7/c1-14-19(15(2)34-24-14)21(29)25-7-4-23(5-8-25)6-9-26(13-23)20(28)16-10-17(22(30)33-3)12-18(11-16)27(31)32/h10-12H,4-9,13H2,1-3H3
InChIKeyPBLISIFMPALIRY-UHFFFAOYSA-N
XLogP2.75
TPSA136.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 52.75
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-5-nitrobenzoate (CID 3868868) is methyl 3-[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)N2CCC3(CCN(C(=O)c4c(C)noc4C)CC3)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-5-nitrobenzoate?
The InChIKey is PBLISIFMPALIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O7/c1-14-19(15(2)34-24-14)21(29)25-7-4-23(5-8-25)6-9-26(13-23)20(28)16-10-17(22(30)33-3)12-18(11-16)27(31)32/h10-12H,4-9,13H2,1-3H3.
What are the key properties of methyl 3-[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-5-nitrobenzoate?
methyl 3-[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-5-nitrobenzoate has a molecular weight of 470.48 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-5-nitrobenzoate is sourced from PubChem (CID 3868868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).