2-[8-(4-tert-butylcyclohexyl)-4-oxo-1-phenyl-2,3,8-triazaspiro[4.5]dec-1-en-3-yl]-N-methylacetamide

C26H38N4O2 — CID 46879667

IUPAC2-[8-(4-tert-butylcyclohexyl)-4-oxo-1-phenyl-2,3,8-triazaspiro[4.5]dec-1-en-3-yl]-N-methylacetamide
SMILESCNC(=O)CN1N=C(c2ccccc2)C2(CCN(C3CCC(C(C)(C)C)CC3)CC2)C1=O
InChIInChI=1S/C26H38N4O2/c1-25(2,3)20-10-12-21(13-11-20)29-16-14-26(15-17-29)23(19-8-6-5-7-9-19)28-30(24(26)32)18-22(31)27-4/h5-9,20-21H,10-18H2,1-4H3,(H,27,31)
InChIKeyRGJNSJKRCNTAGB-UHFFFAOYSA-N
MW438.62 g/mol
LogP3.67
Rot. Bonds4

About 2-[8-(4-tert-butylcyclohexyl)-4-oxo-1-phenyl-2,3,8-triazaspiro[4.5]dec-1-en-3-yl]-N-methylacetamide

2-[8-(4-tert-butylcyclohexyl)-4-oxo-1-phenyl-2,3,8-triazaspiro[4.5]dec-1-en-3-yl]-N-methylacetamide (PubChem CID 46879667) has the molecular formula C26H38N4O2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 2-[8-(4-tert-butylcyclohexyl)-4-oxo-1-phenyl-2,3,8-triazaspiro[4.5]dec-1-en-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[8-(4-tert-butylcyclohexyl)-4-oxo-1-phenyl-2,3,8-triazaspiro[4.5]dec-1-en-3-yl]-N-methylacetamide
PubChem CID46879667
Molecular FormulaC26H38N4O2
Molecular Weight438.62 g/mol
Exact Mass438.30
IUPAC Name2-[8-(4-tert-butylcyclohexyl)-4-oxo-1-phenyl-2,3,8-triazaspiro[4.5]dec-1-en-3-yl]-N-methylacetamide
SMILESCNC(=O)CN1N=C(c2ccccc2)C2(CCN(C3CCC(C(C)(C)C)CC3)CC2)C1=O
InChIInChI=1S/C26H38N4O2/c1-25(2,3)20-10-12-21(13-11-20)29-16-14-26(15-17-29)23(19-8-6-5-7-9-19)28-30(24(26)32)18-22(31)27-4/h5-9,20-21H,10-18H2,1-4H3,(H,27,31)
InChIKeyRGJNSJKRCNTAGB-UHFFFAOYSA-N
XLogP3.67
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-tert-butylcyclohexyl)-4-oxo-1-phenyl-2,3,8-triazaspiro[4.5]dec-1-en-3-yl]-N-methylacetamide?
The IUPAC name of 2-[8-(4-tert-butylcyclohexyl)-4-oxo-1-phenyl-2,3,8-triazaspiro[4.5]dec-1-en-3-yl]-N-methylacetamide (CID 46879667) is 2-[8-(4-tert-butylcyclohexyl)-4-oxo-1-phenyl-2,3,8-triazaspiro[4.5]dec-1-en-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[8-(4-tert-butylcyclohexyl)-4-oxo-1-phenyl-2,3,8-triazaspiro[4.5]dec-1-en-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[8-(4-tert-butylcyclohexyl)-4-oxo-1-phenyl-2,3,8-triazaspiro[4.5]dec-1-en-3-yl]-N-methylacetamide is CNC(=O)CN1N=C(c2ccccc2)C2(CCN(C3CCC(C(C)(C)C)CC3)CC2)C1=O.
What is the InChIKey of 2-[8-(4-tert-butylcyclohexyl)-4-oxo-1-phenyl-2,3,8-triazaspiro[4.5]dec-1-en-3-yl]-N-methylacetamide?
The InChIKey is RGJNSJKRCNTAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O2/c1-25(2,3)20-10-12-21(13-11-20)29-16-14-26(15-17-29)23(19-8-6-5-7-9-19)28-30(24(26)32)18-22(31)27-4/h5-9,20-21H,10-18H2,1-4H3,(H,27,31).
What are the key properties of 2-[8-(4-tert-butylcyclohexyl)-4-oxo-1-phenyl-2,3,8-triazaspiro[4.5]dec-1-en-3-yl]-N-methylacetamide?
2-[8-(4-tert-butylcyclohexyl)-4-oxo-1-phenyl-2,3,8-triazaspiro[4.5]dec-1-en-3-yl]-N-methylacetamide has a molecular weight of 438.62 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-tert-butylcyclohexyl)-4-oxo-1-phenyl-2,3,8-triazaspiro[4.5]dec-1-en-3-yl]-N-methylacetamide is sourced from PubChem (CID 46879667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).