5-[(2-methylphenyl)methyl]-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one

C24H30N2O3S — CID 19992124

IUPAC5-[(2-methylphenyl)methyl]-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one
SMILESCc1ccccc1CC1CCCCC12CC(=O)N(Cc1cccnc1)CCS2(=O)=O
InChIInChI=1S/C24H30N2O3S/c1-19-7-2-3-9-21(19)15-22-10-4-5-11-24(22)16-23(27)26(13-14-30(24,28)29)18-20-8-6-12-25-17-20/h2-3,6-9,12,17,22H,4-5,10-11,13-16,18H2,1H3
InChIKeyFHZRCBYBCXNRDZ-UHFFFAOYSA-N
MW426.58 g/mol
LogP3.71
Rot. Bonds4

About 5-[(2-methylphenyl)methyl]-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one

5-[(2-methylphenyl)methyl]-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one (PubChem CID 19992124) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is 5-[(2-methylphenyl)methyl]-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one.

Molecular Properties

Compound Name5-[(2-methylphenyl)methyl]-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one
PubChem CID19992124
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Name5-[(2-methylphenyl)methyl]-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one
SMILESCc1ccccc1CC1CCCCC12CC(=O)N(Cc1cccnc1)CCS2(=O)=O
InChIInChI=1S/C24H30N2O3S/c1-19-7-2-3-9-21(19)15-22-10-4-5-11-24(22)16-23(27)26(13-14-30(24,28)29)18-20-8-6-12-25-17-20/h2-3,6-9,12,17,22H,4-5,10-11,13-16,18H2,1H3
InChIKeyFHZRCBYBCXNRDZ-UHFFFAOYSA-N
XLogP3.71
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,6R)-5-benzyl-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one
CID 54405838
5-[(4-chlorophenyl)methyl]-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one
CID 19992150
5-[(3-chlorophenyl)methyl]-10-(pyridin-3-ylmethyl)-7-thia-10-azaspiro[5.6]dodecan-11-one
CID 57303992
3-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid
CID 56862776
(3S)-3-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid
CID 95403155
4-(pyridin-3-ylmethyl)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4-diazepan-5-one
CID 118757422
4-hydroxy-1-(pyridin-3-ylmethyl)piperidin-2-one
CID 117013986
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
2-[(2,5-dimethylphenyl)methyl]-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45244514
8-[(2-fluorophenyl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 98895518
7-(cyclobutylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one
CID 97472901

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylphenyl)methyl]-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one?
The IUPAC name of 5-[(2-methylphenyl)methyl]-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one (CID 19992124) is 5-[(2-methylphenyl)methyl]-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one.
What is the SMILES notation for 5-[(2-methylphenyl)methyl]-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one?
The canonical SMILES for 5-[(2-methylphenyl)methyl]-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one is Cc1ccccc1CC1CCCCC12CC(=O)N(Cc1cccnc1)CCS2(=O)=O.
What is the InChIKey of 5-[(2-methylphenyl)methyl]-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one?
The InChIKey is FHZRCBYBCXNRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-19-7-2-3-9-21(19)15-22-10-4-5-11-24(22)16-23(27)26(13-14-30(24,28)29)18-20-8-6-12-25-17-20/h2-3,6-9,12,17,22H,4-5,10-11,13-16,18H2,1H3.
What are the key properties of 5-[(2-methylphenyl)methyl]-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one?
5-[(2-methylphenyl)methyl]-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one has a molecular weight of 426.58 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylphenyl)methyl]-7,7-dioxo-10-(pyridin-3-ylmethyl)-7λ6-thia-10-azaspiro[5.6]dodecan-11-one is sourced from PubChem (CID 19992124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).