3-[(dimethylamino)methyl]-8-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-oxa-8-azaspiro[4.5]decan-1-one

C22H32N2O5S — CID 172671176

IUPAC3-[(dimethylamino)methyl]-8-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCC3(CC2)CC(CN(C)C)OC3=O)c2c1CCCC2
InChIInChI=1S/C22H32N2O5S/c1-23(2)15-16-14-22(21(25)29-16)10-12-24(13-11-22)30(26,27)20-9-8-19(28-3)17-6-4-5-7-18(17)20/h8-9,16H,4-7,10-15H2,1-3H3
InChIKeyNQZUGUISPFBZHD-UHFFFAOYSA-N
MW436.57 g/mol
LogP2.22
Rot. Bonds5

About 3-[(dimethylamino)methyl]-8-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-oxa-8-azaspiro[4.5]decan-1-one

3-[(dimethylamino)methyl]-8-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 172671176) has the molecular formula C22H32N2O5S and a molecular weight of 436.57 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-8-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-8-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID172671176
Molecular FormulaC22H32N2O5S
Molecular Weight436.57 g/mol
Exact Mass436.20
IUPAC Name3-[(dimethylamino)methyl]-8-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCC3(CC2)CC(CN(C)C)OC3=O)c2c1CCCC2
InChIInChI=1S/C22H32N2O5S/c1-23(2)15-16-14-22(21(25)29-16)10-12-24(13-11-22)30(26,27)20-9-8-19(28-3)17-6-4-5-7-18(17)20/h8-9,16H,4-7,10-15H2,1-3H3
InChIKeyNQZUGUISPFBZHD-UHFFFAOYSA-N
XLogP2.22
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-(2,6-difluorophenyl)sulfonyl-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172672023
(3aS,6aR)-5-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
CID 163306745
3-[(dimethylamino)methyl]-8-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172657954
3-[(dimethylamino)methyl]-8-(1-methyl-2-oxoquinoline-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172910048
4-methoxy-N-methyl-N-(1-phenylpropan-2-yl)-5,6,7,8-tetrahydronaphthalene-1-sulfonamide
CID 51066218
1-(5-bromo-2-methoxyphenyl)sulfonyl-4,4-dimethylpiperidine
CID 62922390
3-[(dimethylamino)methyl]-8-(5-methyl-3-phenyl-1H-pyrazole-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172669525
methyl (2S)-6-(5-chloro-2-methoxyphenyl)sulfonyl-6-azaspiro[2.5]octane-2-carboxylate
CID 129479758
1-(4-methoxy-2,3-dimethylphenyl)sulfonylazepane
CID 6472720
1-(5-ethyl-2-methoxyphenyl)sulfonylpyrrolidine
CID 6457843
(3R)-3-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-8-thiophen-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-1-one
CID 151156953
3-[(dimethylamino)methyl]-8-(2-methyl-1-benzofuran-7-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172910356

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-8-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of 3-[(dimethylamino)methyl]-8-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-oxa-8-azaspiro[4.5]decan-1-one (CID 172671176) is 3-[(dimethylamino)methyl]-8-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-[(dimethylamino)methyl]-8-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for 3-[(dimethylamino)methyl]-8-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-oxa-8-azaspiro[4.5]decan-1-one is COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(CN(C)C)OC3=O)c2c1CCCC2.
What is the InChIKey of 3-[(dimethylamino)methyl]-8-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is NQZUGUISPFBZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5S/c1-23(2)15-16-14-22(21(25)29-16)10-12-24(13-11-22)30(26,27)20-9-8-19(28-3)17-6-4-5-7-18(17)20/h8-9,16H,4-7,10-15H2,1-3H3.
What are the key properties of 3-[(dimethylamino)methyl]-8-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
3-[(dimethylamino)methyl]-8-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 436.57 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-8-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 172671176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).