(2S)-2,4-dibenzyl-8-(3-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one

C29H31N3O3 — CID 67166062

IUPAC(2S)-2,4-dibenzyl-8-(3-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCOc1cccc(C(=O)N2CCC3(CC2)N[C@@H](Cc2ccccc2)C(=O)N3Cc2ccccc2)c1
InChIInChI=1S/C29H31N3O3/c1-35-25-14-8-13-24(20-25)27(33)31-17-15-29(16-18-31)30-26(19-22-9-4-2-5-10-22)28(34)32(29)21-23-11-6-3-7-12-23/h2-14,20,26,30H,15-19,21H2,1H3/t26-/m0/s1
InChIKeyXRBNAKLOCVXNSG-SANMLTNESA-N
MW469.59 g/mol
LogP3.87
Rot. Bonds6

About (2S)-2,4-dibenzyl-8-(3-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one

(2S)-2,4-dibenzyl-8-(3-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 67166062) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is (2S)-2,4-dibenzyl-8-(3-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name(2S)-2,4-dibenzyl-8-(3-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID67166062
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name(2S)-2,4-dibenzyl-8-(3-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
SMILESCOc1cccc(C(=O)N2CCC3(CC2)N[C@@H](Cc2ccccc2)C(=O)N3Cc2ccccc2)c1
InChIInChI=1S/C29H31N3O3/c1-35-25-14-8-13-24(20-25)27(33)31-17-15-29(16-18-31)30-26(19-22-9-4-2-5-10-22)28(34)32(29)21-23-11-6-3-7-12-23/h2-14,20,26,30H,15-19,21H2,1H3/t26-/m0/s1
InChIKeyXRBNAKLOCVXNSG-SANMLTNESA-N
XLogP3.87
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2,4-dibenzyl-8-(3-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2,4-dibenzyl-8-(3-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one;(2S)-2,4-dibenzyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 161391128
(2S)-2,4-dibenzyl-8-(4-chlorobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 67165685
(2S)-2-benzyl-4-[(4-fluorophenyl)methyl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93143579
(2S)-2-benzyl-8-(2-ethylbutanoyl)-4-[(4-methoxyphenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one;hydrochloride
CID 67165911
3-[2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbonyl]benzonitrile
CID 67166716
anisole;2-benzyl-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid
CID 162164527
(2R)-2-benzyl-4-cyclopropyl-8-(4-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145714
(2S)-4-benzyl-8-(4-methylbenzoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146333
(2R)-2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 93145796
ethyl 2-[2-benzyl-3-oxo-8-(4-phenylbenzoyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetate
CID 90787183
[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 1360916
2-[2-benzyl-3-oxo-8-[3-(trifluoromethyl)benzoyl]-1,4,8-triazaspiro[4.5]decan-4-yl]butanoic acid
CID 67166440

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dibenzyl-8-(3-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of (2S)-2,4-dibenzyl-8-(3-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one (CID 67166062) is (2S)-2,4-dibenzyl-8-(3-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for (2S)-2,4-dibenzyl-8-(3-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for (2S)-2,4-dibenzyl-8-(3-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one is COc1cccc(C(=O)N2CCC3(CC2)N[C@@H](Cc2ccccc2)C(=O)N3Cc2ccccc2)c1.
What is the InChIKey of (2S)-2,4-dibenzyl-8-(3-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is XRBNAKLOCVXNSG-SANMLTNESA-N. The full InChI is InChI=1S/C29H31N3O3/c1-35-25-14-8-13-24(20-25)27(33)31-17-15-29(16-18-31)30-26(19-22-9-4-2-5-10-22)28(34)32(29)21-23-11-6-3-7-12-23/h2-14,20,26,30H,15-19,21H2,1H3/t26-/m0/s1.
What are the key properties of (2S)-2,4-dibenzyl-8-(3-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one?
(2S)-2,4-dibenzyl-8-(3-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 469.59 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dibenzyl-8-(3-methoxybenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 67166062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).