8-(4-tert-butylbenzoyl)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C31H40N4O4 — CID 53318046

IUPAC8-(4-tert-butylbenzoyl)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)N2CCC(O)CC2)CN3c2ccccc2)cc1
InChIInChI=1S/C31H40N4O4/c1-30(2,3)24-11-9-23(10-12-24)28(38)33-19-15-31(16-20-33)29(39)34(22-35(31)25-7-5-4-6-8-25)21-27(37)32-17-13-26(36)14-18-32/h4-12,26,36H,13-22H2,1-3H3
InChIKeyPWTYWBWNILLXKJ-UHFFFAOYSA-N
MW532.69 g/mol
LogP3.25
Rot. Bonds4

About 8-(4-tert-butylbenzoyl)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-(4-tert-butylbenzoyl)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 53318046) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is 8-(4-tert-butylbenzoyl)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-(4-tert-butylbenzoyl)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID53318046
Molecular FormulaC31H40N4O4
Molecular Weight532.69 g/mol
Exact Mass532.30
IUPAC Name8-(4-tert-butylbenzoyl)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)N2CCC(O)CC2)CN3c2ccccc2)cc1
InChIInChI=1S/C31H40N4O4/c1-30(2,3)24-11-9-23(10-12-24)28(38)33-19-15-31(16-20-33)29(39)34(22-35(31)25-7-5-4-6-8-25)21-27(37)32-17-13-26(36)14-18-32/h4-12,26,36H,13-22H2,1-3H3
InChIKeyPWTYWBWNILLXKJ-UHFFFAOYSA-N
XLogP3.25
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(4-tert-butylbenzoyl)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-(4-tert-butylbenzoyl)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 53318046) is 8-(4-tert-butylbenzoyl)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-(4-tert-butylbenzoyl)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-(4-tert-butylbenzoyl)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)N2CCC(O)CC2)CN3c2ccccc2)cc1.
What is the InChIKey of 8-(4-tert-butylbenzoyl)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is PWTYWBWNILLXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O4/c1-30(2,3)24-11-9-23(10-12-24)28(38)33-19-15-31(16-20-33)29(39)34(22-35(31)25-7-5-4-6-8-25)21-27(37)32-17-13-26(36)14-18-32/h4-12,26,36H,13-22H2,1-3H3.
What are the key properties of 8-(4-tert-butylbenzoyl)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-(4-tert-butylbenzoyl)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 532.69 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-tert-butylbenzoyl)-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 53318046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).