(5R,6R)-5-benzyl-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one

C23H28N2O3S — CID 54405838

IUPAC(5R,6R)-5-benzyl-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one
SMILESO=C1C[C@@]2(CCCC[C@@H]2Cc2ccccc2)S(=O)(=O)CCN1Cc1cccnc1
InChIInChI=1S/C23H28N2O3S/c26-22-16-23(11-5-4-10-21(23)15-19-7-2-1-3-8-19)29(27,28)14-13-25(22)18-20-9-6-12-24-17-20/h1-3,6-9,12,17,21H,4-5,10-11,13-16,18H2/t21-,23-/m1/s1
InChIKeyVQPKOHVWFCUMFP-FYYLOGMGSA-N
MW412.56 g/mol
LogP3.40
Rot. Bonds4

About (5R,6R)-5-benzyl-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one

(5R,6R)-5-benzyl-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one (PubChem CID 54405838) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is (5R,6R)-5-benzyl-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one.

Molecular Properties

Compound Name(5R,6R)-5-benzyl-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one
PubChem CID54405838
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name(5R,6R)-5-benzyl-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one
SMILESO=C1C[C@@]2(CCCC[C@@H]2Cc2ccccc2)S(=O)(=O)CCN1Cc1cccnc1
InChIInChI=1S/C23H28N2O3S/c26-22-16-23(11-5-4-10-21(23)15-19-7-2-1-3-8-19)29(27,28)14-13-25(22)18-20-9-6-12-24-17-20/h1-3,6-9,12,17,21H,4-5,10-11,13-16,18H2/t21-,23-/m1/s1
InChIKeyVQPKOHVWFCUMFP-FYYLOGMGSA-N
XLogP3.40
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5R,6R)-5-benzyl-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(4-chlorophenyl)methyl]-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one
CID 19992150
5-[(2-methylphenyl)methyl]-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one
CID 19992124
5-[(3-chlorophenyl)methyl]-10-(pyridin-3-ylmethyl)-7-thia-10-azaspiro[5.6]dodecan-11-one
CID 57303992
4-hydroxy-1-(pyridin-3-ylmethyl)piperidin-2-one
CID 117013986
7-(cyclobutylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one
CID 97472901
8-(methoxymethyl)-2-(pyridin-3-ylmethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 131663196
(8R)-8-(methoxymethyl)-2-(pyridin-3-ylmethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 124797580
8-cyclopropylsulfonyl-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
CID 155853425
cyclopentanecarboxamide;8-(3-phenylpropyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 142988082
(1S,5S,7S)-7-(4-phenylmethoxyphenyl)-3-(pyridin-3-ylmethyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 42512114
9-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 131657343
8-(3-phenylpropyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 91578541

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-benzyl-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one?
The IUPAC name of (5R,6R)-5-benzyl-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one (CID 54405838) is (5R,6R)-5-benzyl-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one.
What is the SMILES notation for (5R,6R)-5-benzyl-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one?
The canonical SMILES for (5R,6R)-5-benzyl-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one is O=C1C[C@@]2(CCCC[C@@H]2Cc2ccccc2)S(=O)(=O)CCN1Cc1cccnc1.
What is the InChIKey of (5R,6R)-5-benzyl-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one?
The InChIKey is VQPKOHVWFCUMFP-FYYLOGMGSA-N. The full InChI is InChI=1S/C23H28N2O3S/c26-22-16-23(11-5-4-10-21(23)15-19-7-2-1-3-8-19)29(27,28)14-13-25(22)18-20-9-6-12-24-17-20/h1-3,6-9,12,17,21H,4-5,10-11,13-16,18H2/t21-,23-/m1/s1.
What are the key properties of (5R,6R)-5-benzyl-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one?
(5R,6R)-5-benzyl-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one has a molecular weight of 412.56 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-benzyl-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one is sourced from PubChem (CID 54405838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).