8-(4-nitrophenyl)-3-oxo-N-(2-propan-2-ylphenyl)-1,2,8-triazaspiro[4.5]decane-2-carboxamide

C23H27N5O4 — CID 25061877

IUPAC8-(4-nitrophenyl)-3-oxo-N-(2-propan-2-ylphenyl)-1,2,8-triazaspiro[4.5]decane-2-carboxamide
SMILESCC(C)c1ccccc1NC(=O)N1NC2(CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1=O
InChIInChI=1S/C23H27N5O4/c1-16(2)19-5-3-4-6-20(19)24-22(30)27-21(29)15-23(25-27)11-13-26(14-12-23)17-7-9-18(10-8-17)28(31)32/h3-10,16,25H,11-15H2,1-2H3,(H,24,30)
InChIKeyWOWJILHZMIYHJT-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.03
Rot. Bonds4

About 8-(4-nitrophenyl)-3-oxo-N-(2-propan-2-ylphenyl)-1,2,8-triazaspiro[4.5]decane-2-carboxamide

8-(4-nitrophenyl)-3-oxo-N-(2-propan-2-ylphenyl)-1,2,8-triazaspiro[4.5]decane-2-carboxamide (PubChem CID 25061877) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is 8-(4-nitrophenyl)-3-oxo-N-(2-propan-2-ylphenyl)-1,2,8-triazaspiro[4.5]decane-2-carboxamide.

Molecular Properties

Compound Name8-(4-nitrophenyl)-3-oxo-N-(2-propan-2-ylphenyl)-1,2,8-triazaspiro[4.5]decane-2-carboxamide
PubChem CID25061877
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name8-(4-nitrophenyl)-3-oxo-N-(2-propan-2-ylphenyl)-1,2,8-triazaspiro[4.5]decane-2-carboxamide
SMILESCC(C)c1ccccc1NC(=O)N1NC2(CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1=O
InChIInChI=1S/C23H27N5O4/c1-16(2)19-5-3-4-6-20(19)24-22(30)27-21(29)15-23(25-27)11-13-26(14-12-23)17-7-9-18(10-8-17)28(31)32/h3-10,16,25H,11-15H2,1-2H3,(H,24,30)
InChIKeyWOWJILHZMIYHJT-UHFFFAOYSA-N
XLogP4.03
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.03
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 8-(4-nitrophenyl)-3-oxo-N-(2-propan-2-ylphenyl)-1,2,8-triazaspiro[4.5]decane-2-carboxamide?
The IUPAC name of 8-(4-nitrophenyl)-3-oxo-N-(2-propan-2-ylphenyl)-1,2,8-triazaspiro[4.5]decane-2-carboxamide (CID 25061877) is 8-(4-nitrophenyl)-3-oxo-N-(2-propan-2-ylphenyl)-1,2,8-triazaspiro[4.5]decane-2-carboxamide.
What is the SMILES notation for 8-(4-nitrophenyl)-3-oxo-N-(2-propan-2-ylphenyl)-1,2,8-triazaspiro[4.5]decane-2-carboxamide?
The canonical SMILES for 8-(4-nitrophenyl)-3-oxo-N-(2-propan-2-ylphenyl)-1,2,8-triazaspiro[4.5]decane-2-carboxamide is CC(C)c1ccccc1NC(=O)N1NC2(CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1=O.
What is the InChIKey of 8-(4-nitrophenyl)-3-oxo-N-(2-propan-2-ylphenyl)-1,2,8-triazaspiro[4.5]decane-2-carboxamide?
The InChIKey is WOWJILHZMIYHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-16(2)19-5-3-4-6-20(19)24-22(30)27-21(29)15-23(25-27)11-13-26(14-12-23)17-7-9-18(10-8-17)28(31)32/h3-10,16,25H,11-15H2,1-2H3,(H,24,30).
What are the key properties of 8-(4-nitrophenyl)-3-oxo-N-(2-propan-2-ylphenyl)-1,2,8-triazaspiro[4.5]decane-2-carboxamide?
8-(4-nitrophenyl)-3-oxo-N-(2-propan-2-ylphenyl)-1,2,8-triazaspiro[4.5]decane-2-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-nitrophenyl)-3-oxo-N-(2-propan-2-ylphenyl)-1,2,8-triazaspiro[4.5]decane-2-carboxamide is sourced from PubChem (CID 25061877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).