2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide

C31H40N4O4 — CID 3533541

IUPAC2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCC2CCCO2)CN3c2ccccc2)cc1
InChIInChI=1S/C31H40N4O4/c1-30(2,3)24-13-11-23(12-14-24)28(37)33-17-15-31(16-18-33)29(38)34(22-35(31)25-8-5-4-6-9-25)21-27(36)32-20-26-10-7-19-39-26/h4-6,8-9,11-14,26H,7,10,15-22H2,1-3H3,(H,32,36)
InChIKeySSUPWXXQIQLNPL-UHFFFAOYSA-N
MW532.69 g/mol
LogP3.56
Rot. Bonds6

About 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide

2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3533541) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3533541
Molecular FormulaC31H40N4O4
Molecular Weight532.69 g/mol
Exact Mass532.30
IUPAC Name2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCC2CCCO2)CN3c2ccccc2)cc1
InChIInChI=1S/C31H40N4O4/c1-30(2,3)24-13-11-23(12-14-24)28(37)33-17-15-31(16-18-33)29(38)34(22-35(31)25-8-5-4-6-9-25)21-27(36)32-20-26-10-7-19-39-26/h4-6,8-9,11-14,26H,7,10,15-22H2,1-3H3,(H,32,36)
InChIKeySSUPWXXQIQLNPL-UHFFFAOYSA-N
XLogP3.56
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 3533541) is 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide is CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCC2CCCO2)CN3c2ccccc2)cc1.
What is the InChIKey of 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is SSUPWXXQIQLNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O4/c1-30(2,3)24-13-11-23(12-14-24)28(37)33-17-15-31(16-18-33)29(38)34(22-35(31)25-8-5-4-6-9-25)21-27(36)32-20-26-10-7-19-39-26/h4-6,8-9,11-14,26H,7,10,15-22H2,1-3H3,(H,32,36).
What are the key properties of 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide?
2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 532.69 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3533541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).