(2-methyl-4-phenylbutan-2-yl) 2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-phenylacetate

C32H37N3O3 — CID 66652180

IUPAC(2-methyl-4-phenylbutan-2-yl) 2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-phenylacetate
SMILESCC(C)(CCc1ccccc1)OC(=O)C(c1ccccc1)N1CN(c2ccccc2)C2(CCNCC2)C1=O
InChIInChI=1S/C32H37N3O3/c1-31(2,19-18-25-12-6-3-7-13-25)38-29(36)28(26-14-8-4-9-15-26)34-24-35(27-16-10-5-11-17-27)32(30(34)37)20-22-33-23-21-32/h3-17,28,33H,18-24H2,1-2H3
InChIKeyNWTDMXWHKOOCLZ-UHFFFAOYSA-N
MW511.67 g/mol
LogP5.11
Rot. Bonds8

About (2-methyl-4-phenylbutan-2-yl) 2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-phenylacetate

(2-methyl-4-phenylbutan-2-yl) 2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-phenylacetate (PubChem CID 66652180) has the molecular formula C32H37N3O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is (2-methyl-4-phenylbutan-2-yl) 2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-phenylacetate.

Molecular Properties

Compound Name(2-methyl-4-phenylbutan-2-yl) 2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-phenylacetate
PubChem CID66652180
Molecular FormulaC32H37N3O3
Molecular Weight511.67 g/mol
Exact Mass511.28
IUPAC Name(2-methyl-4-phenylbutan-2-yl) 2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-phenylacetate
SMILESCC(C)(CCc1ccccc1)OC(=O)C(c1ccccc1)N1CN(c2ccccc2)C2(CCNCC2)C1=O
InChIInChI=1S/C32H37N3O3/c1-31(2,19-18-25-12-6-3-7-13-25)38-29(36)28(26-14-8-4-9-15-26)34-24-35(27-16-10-5-11-17-27)32(30(34)37)20-22-33-23-21-32/h3-17,28,33H,18-24H2,1-2H3
InChIKeyNWTDMXWHKOOCLZ-UHFFFAOYSA-N
XLogP5.11
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-phenylbutan-2-yl) 2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-phenylacetate?
The IUPAC name of (2-methyl-4-phenylbutan-2-yl) 2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-phenylacetate (CID 66652180) is (2-methyl-4-phenylbutan-2-yl) 2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-phenylacetate.
What is the SMILES notation for (2-methyl-4-phenylbutan-2-yl) 2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-phenylacetate?
The canonical SMILES for (2-methyl-4-phenylbutan-2-yl) 2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-phenylacetate is CC(C)(CCc1ccccc1)OC(=O)C(c1ccccc1)N1CN(c2ccccc2)C2(CCNCC2)C1=O.
What is the InChIKey of (2-methyl-4-phenylbutan-2-yl) 2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-phenylacetate?
The InChIKey is NWTDMXWHKOOCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O3/c1-31(2,19-18-25-12-6-3-7-13-25)38-29(36)28(26-14-8-4-9-15-26)34-24-35(27-16-10-5-11-17-27)32(30(34)37)20-22-33-23-21-32/h3-17,28,33H,18-24H2,1-2H3.
What are the key properties of (2-methyl-4-phenylbutan-2-yl) 2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-phenylacetate?
(2-methyl-4-phenylbutan-2-yl) 2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-phenylacetate has a molecular weight of 511.67 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-phenylbutan-2-yl) 2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-2-phenylacetate is sourced from PubChem (CID 66652180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).