(3S)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one

C20H28N2O4S — CID 153285773

IUPAC(3S)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCS(=O)(=O)N1CCC2(CC1)C[C@@H](CCN1CCc3ccccc3C1)OC2=O
InChIInChI=1S/C20H28N2O4S/c1-27(24,25)22-12-8-20(9-13-22)14-18(26-19(20)23)7-11-21-10-6-16-4-2-3-5-17(16)15-21/h2-5,18H,6-15H2,1H3/t18-/m1/s1
InChIKeyMSGHYIDKBULJMQ-GOSISDBHSA-N
MW392.52 g/mol
LogP1.79
Rot. Bonds4

About (3S)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one

(3S)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 153285773) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is (3S)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(3S)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID153285773
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name(3S)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCS(=O)(=O)N1CCC2(CC1)C[C@@H](CCN1CCc3ccccc3C1)OC2=O
InChIInChI=1S/C20H28N2O4S/c1-27(24,25)22-12-8-20(9-13-22)14-18(26-19(20)23)7-11-21-10-6-16-4-2-3-5-17(16)15-21/h2-5,18H,6-15H2,1H3/t18-/m1/s1
InChIKeyMSGHYIDKBULJMQ-GOSISDBHSA-N
XLogP1.79
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 155346956
(3S)-8-methylsulfonyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 134535017
(3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 153285771
(3R)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 151218095
3-[2-[4-(4-hydroxy-2-morpholin-4-ylphenyl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 134535012
formic acid;3-[2-[4-(2-methyl-1H-benzimidazol-4-yl)piperazin-1-yl]ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 134523968
2-(2-methylsulfonylethyl)-3,4-dihydro-1H-isoquinoline
CID 141217654
8-(furan-2-ylsulfonyl)-3-[2-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 134534951
(3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-pyridin-3-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 151746374
3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one;hydrochloride
CID 140837655
2-ethyl-1'-methylsulfonylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 97401168
3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-(1-methylpyrazol-4-yl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 134523927

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of (3S)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one (CID 153285773) is (3S)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for (3S)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for (3S)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one is CS(=O)(=O)N1CCC2(CC1)C[C@@H](CCN1CCc3ccccc3C1)OC2=O.
What is the InChIKey of (3S)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is MSGHYIDKBULJMQ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-27(24,25)22-12-8-20(9-13-22)14-18(26-19(20)23)7-11-21-10-6-16-4-2-3-5-17(16)15-21/h2-5,18H,6-15H2,1H3/t18-/m1/s1.
What are the key properties of (3S)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one?
(3S)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 392.52 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 153285773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).