8-(3,3-dimethylbutanoyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C27H40N4O3 — CID 4163445

IUPAC8-(3,3-dimethylbutanoyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC1CCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)CC(C)(C)C)CC3)C2=O)CC1
InChIInChI=1S/C27H40N4O3/c1-21-10-14-28(15-11-21)24(33)19-30-20-31(22-8-6-5-7-9-22)27(25(30)34)12-16-29(17-13-27)23(32)18-26(2,3)4/h5-9,21H,10-20H2,1-4H3
InChIKeyKFJPDEHSPOKEJQ-UHFFFAOYSA-N
MW468.64 g/mol
LogP3.35
Rot. Bonds4

About 8-(3,3-dimethylbutanoyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-(3,3-dimethylbutanoyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 4163445) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is 8-(3,3-dimethylbutanoyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-(3,3-dimethylbutanoyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID4163445
Molecular FormulaC27H40N4O3
Molecular Weight468.64 g/mol
Exact Mass468.31
IUPAC Name8-(3,3-dimethylbutanoyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC1CCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)CC(C)(C)C)CC3)C2=O)CC1
InChIInChI=1S/C27H40N4O3/c1-21-10-14-28(15-11-21)24(33)19-30-20-31(22-8-6-5-7-9-22)27(25(30)34)12-16-29(17-13-27)23(32)18-26(2,3)4/h5-9,21H,10-20H2,1-4H3
InChIKeyKFJPDEHSPOKEJQ-UHFFFAOYSA-N
XLogP3.35
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-butanoyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 3411128
8-(2-methoxyacetyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 42771946
3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-pentanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 4135445
2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide
CID 3537703
3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-octanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 4115667
8-(4-tert-butylphenyl)sulfonyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 4114654
3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-N-naphthalen-1-yl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 5173501
N-butan-2-yl-2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 3948472
N-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 42771974
8-acetyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 3443375
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
3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-(3-nitrobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 4586399

Frequently Asked Questions

What is the IUPAC name of 8-(3,3-dimethylbutanoyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-(3,3-dimethylbutanoyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 4163445) is 8-(3,3-dimethylbutanoyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-(3,3-dimethylbutanoyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-(3,3-dimethylbutanoyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CC1CCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)CC(C)(C)C)CC3)C2=O)CC1.
What is the InChIKey of 8-(3,3-dimethylbutanoyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is KFJPDEHSPOKEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O3/c1-21-10-14-28(15-11-21)24(33)19-30-20-31(22-8-6-5-7-9-22)27(25(30)34)12-16-29(17-13-27)23(32)18-26(2,3)4/h5-9,21H,10-20H2,1-4H3.
What are the key properties of 8-(3,3-dimethylbutanoyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-(3,3-dimethylbutanoyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 468.64 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,3-dimethylbutanoyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 4163445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).