2-[2-[[(3S)-3-benzyl-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-tert-butylphenoxy]acetamide

C29H39N3O3 — CID 129455973

IUPAC2-[2-[[(3S)-3-benzyl-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-tert-butylphenoxy]acetamide
SMILESCN1C(=O)C2(CCN(Cc3ccc(C(C)(C)C)cc3OCC(N)=O)CC2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C29H39N3O3/c1-28(2,3)23-11-10-22(25(17-23)35-20-26(30)33)19-32-14-12-29(13-15-32)18-24(31(4)27(29)34)16-21-8-6-5-7-9-21/h5-11,17,24H,12-16,18-20H2,1-4H3,(H2,30,33)/t24-/m0/s1
InChIKeyKDSXNNNOCWCIGW-DEOSSOPVSA-N
MW477.65 g/mol
LogP3.90
Rot. Bonds7

About 2-[2-[[(3S)-3-benzyl-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-tert-butylphenoxy]acetamide

2-[2-[[(3S)-3-benzyl-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-tert-butylphenoxy]acetamide (PubChem CID 129455973) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is 2-[2-[[(3S)-3-benzyl-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-tert-butylphenoxy]acetamide.

Molecular Properties

Compound Name2-[2-[[(3S)-3-benzyl-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-tert-butylphenoxy]acetamide
PubChem CID129455973
Molecular FormulaC29H39N3O3
Molecular Weight477.65 g/mol
Exact Mass477.30
IUPAC Name2-[2-[[(3S)-3-benzyl-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-tert-butylphenoxy]acetamide
SMILESCN1C(=O)C2(CCN(Cc3ccc(C(C)(C)C)cc3OCC(N)=O)CC2)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C29H39N3O3/c1-28(2,3)23-11-10-22(25(17-23)35-20-26(30)33)19-32-14-12-29(13-15-32)18-24(31(4)27(29)34)16-21-8-6-5-7-9-21/h5-11,17,24H,12-16,18-20H2,1-4H3,(H2,30,33)/t24-/m0/s1
InChIKeyKDSXNNNOCWCIGW-DEOSSOPVSA-N
XLogP3.90
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-benzyl-2-methyl-8-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 124990039
(3R)-3-benzyl-2-methyl-8-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 124990038
3-benzyl-8-(1-benzyl-4-methylpiperidine-4-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-1-one
CID 175659156
3-[(3-fluorophenyl)methyl]-2-methyl-8-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 110150486
(3R)-3-[(3-fluorophenyl)methyl]-2-methyl-8-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 125019346
(3S)-3-benzyl-2-methyl-8-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one
CID 129455594
(3S)-3-benzyl-8-(2-methoxybenzoyl)-2-methyl-2,8-diazaspiro[4.5]decan-1-one
CID 124993642
(3S)-3-benzyl-2-methyl-8-(2-piperidin-1-ylacetyl)-2,8-diazaspiro[4.5]decan-1-one
CID 124974283
(3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 129457381
2-[2-[[(4aS,9aS)-4-methyl-3-oxo-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-7-yl]methyl]-4-tert-butylphenoxy]acetamide
CID 110160277
3-benzyl-2-methyl-8-(1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
CID 110138708
3-benzyl-8-[4-(2-fluorophenyl)oxane-4-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one
CID 132779807

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3S)-3-benzyl-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-tert-butylphenoxy]acetamide?
The IUPAC name of 2-[2-[[(3S)-3-benzyl-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-tert-butylphenoxy]acetamide (CID 129455973) is 2-[2-[[(3S)-3-benzyl-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-tert-butylphenoxy]acetamide.
What is the SMILES notation for 2-[2-[[(3S)-3-benzyl-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-tert-butylphenoxy]acetamide?
The canonical SMILES for 2-[2-[[(3S)-3-benzyl-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-tert-butylphenoxy]acetamide is CN1C(=O)C2(CCN(Cc3ccc(C(C)(C)C)cc3OCC(N)=O)CC2)C[C@@H]1Cc1ccccc1.
What is the InChIKey of 2-[2-[[(3S)-3-benzyl-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-tert-butylphenoxy]acetamide?
The InChIKey is KDSXNNNOCWCIGW-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H39N3O3/c1-28(2,3)23-11-10-22(25(17-23)35-20-26(30)33)19-32-14-12-29(13-15-32)18-24(31(4)27(29)34)16-21-8-6-5-7-9-21/h5-11,17,24H,12-16,18-20H2,1-4H3,(H2,30,33)/t24-/m0/s1.
What are the key properties of 2-[2-[[(3S)-3-benzyl-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-tert-butylphenoxy]acetamide?
2-[2-[[(3S)-3-benzyl-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-tert-butylphenoxy]acetamide has a molecular weight of 477.65 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3S)-3-benzyl-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-5-tert-butylphenoxy]acetamide is sourced from PubChem (CID 129455973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).