3-(2-morpholin-4-yl-2-oxoethyl)-8-naphthalen-2-ylsulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C29H32N4O5S — CID 3954041

IUPAC3-(2-morpholin-4-yl-2-oxoethyl)-8-naphthalen-2-ylsulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C(CN1CN(c2ccccc2)C2(CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1=O)N1CCOCC1
InChIInChI=1S/C29H32N4O5S/c34-27(30-16-18-38-19-17-30)21-31-22-33(25-8-2-1-3-9-25)29(28(31)35)12-14-32(15-13-29)39(36,37)26-11-10-23-6-4-5-7-24(23)20-26/h1-11,20H,12-19,21-22H2
InChIKeyKWFDAJGDQLLQSS-UHFFFAOYSA-N
MW548.67 g/mol
LogP2.53
Rot. Bonds5

About 3-(2-morpholin-4-yl-2-oxoethyl)-8-naphthalen-2-ylsulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

3-(2-morpholin-4-yl-2-oxoethyl)-8-naphthalen-2-ylsulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 3954041) has the molecular formula C29H32N4O5S and a molecular weight of 548.67 g/mol. Its IUPAC name is 3-(2-morpholin-4-yl-2-oxoethyl)-8-naphthalen-2-ylsulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-(2-morpholin-4-yl-2-oxoethyl)-8-naphthalen-2-ylsulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID3954041
Molecular FormulaC29H32N4O5S
Molecular Weight548.67 g/mol
Exact Mass548.21
IUPAC Name3-(2-morpholin-4-yl-2-oxoethyl)-8-naphthalen-2-ylsulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C(CN1CN(c2ccccc2)C2(CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1=O)N1CCOCC1
InChIInChI=1S/C29H32N4O5S/c34-27(30-16-18-38-19-17-30)21-31-22-33(25-8-2-1-3-9-25)29(28(31)35)12-14-32(15-13-29)39(36,37)26-11-10-23-6-4-5-7-24(23)20-26/h1-11,20H,12-19,21-22H2
InChIKeyKWFDAJGDQLLQSS-UHFFFAOYSA-N
XLogP2.53
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-8-(benzenesulfonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 5001524
N-butan-2-yl-2-(8-naphthalen-2-ylsulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
CID 5021406
3-(2-morpholin-4-yl-2-oxoethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 42766451
8-(naphthalene-2-carbonyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 5107632
8-(4-tert-butylphenyl)sulfonyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 4114654
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(8-naphthalen-2-ylsulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
CID 4620129
3-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 27509133
2-[8-(benzenesulfonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide
CID 3249617
N-(1-adamantyl)-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 46120797
8-acetyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 3443375
N-benzyl-2-[8-(4-methylphenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 4028217
N,N-dimethyl-2-[4-oxo-1-phenyl-8-[3-(trifluoromethyl)phenyl]sulfonyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 4555091

Frequently Asked Questions

What is the IUPAC name of 3-(2-morpholin-4-yl-2-oxoethyl)-8-naphthalen-2-ylsulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 3-(2-morpholin-4-yl-2-oxoethyl)-8-naphthalen-2-ylsulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 3954041) is 3-(2-morpholin-4-yl-2-oxoethyl)-8-naphthalen-2-ylsulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 3-(2-morpholin-4-yl-2-oxoethyl)-8-naphthalen-2-ylsulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 3-(2-morpholin-4-yl-2-oxoethyl)-8-naphthalen-2-ylsulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C(CN1CN(c2ccccc2)C2(CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)C1=O)N1CCOCC1.
What is the InChIKey of 3-(2-morpholin-4-yl-2-oxoethyl)-8-naphthalen-2-ylsulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is KWFDAJGDQLLQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O5S/c34-27(30-16-18-38-19-17-30)21-31-22-33(25-8-2-1-3-9-25)29(28(31)35)12-14-32(15-13-29)39(36,37)26-11-10-23-6-4-5-7-24(23)20-26/h1-11,20H,12-19,21-22H2.
What are the key properties of 3-(2-morpholin-4-yl-2-oxoethyl)-8-naphthalen-2-ylsulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
3-(2-morpholin-4-yl-2-oxoethyl)-8-naphthalen-2-ylsulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 548.67 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-morpholin-4-yl-2-oxoethyl)-8-naphthalen-2-ylsulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 3954041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).