2-(3-cyano-7,7-dimethyl-5-oxospiro[6,8-dihydro-1H-quinoline-4,1'-cyclohexane]-2-yl)sulfanyl-N-phenylacetamide

C25H29N3O2S — CID 657980

IUPAC2-(3-cyano-7,7-dimethyl-5-oxospiro[6,8-dihydro-1H-quinoline-4,1'-cyclohexane]-2-yl)sulfanyl-N-phenylacetamide
SMILESCC1(C)CC(=O)C2=C(C1)NC(SCC(=O)Nc1ccccc1)=C(C#N)C21CCCCC1
InChIInChI=1S/C25H29N3O2S/c1-24(2)13-19-22(20(29)14-24)25(11-7-4-8-12-25)18(15-26)23(28-19)31-16-21(30)27-17-9-5-3-6-10-17/h3,5-6,9-10,28H,4,7-8,11-14,16H2,1-2H3,(H,27,30)
InChIKeyRFLLTBGEFJYZBO-UHFFFAOYSA-N
MW435.59 g/mol
LogP5.29
Rot. Bonds4

About 2-(3-cyano-7,7-dimethyl-5-oxospiro[6,8-dihydro-1H-quinoline-4,1'-cyclohexane]-2-yl)sulfanyl-N-phenylacetamide

2-(3-cyano-7,7-dimethyl-5-oxospiro[6,8-dihydro-1H-quinoline-4,1'-cyclohexane]-2-yl)sulfanyl-N-phenylacetamide (PubChem CID 657980) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 2-(3-cyano-7,7-dimethyl-5-oxospiro[6,8-dihydro-1H-quinoline-4,1'-cyclohexane]-2-yl)sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-(3-cyano-7,7-dimethyl-5-oxospiro[6,8-dihydro-1H-quinoline-4,1'-cyclohexane]-2-yl)sulfanyl-N-phenylacetamide
PubChem CID657980
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name2-(3-cyano-7,7-dimethyl-5-oxospiro[6,8-dihydro-1H-quinoline-4,1'-cyclohexane]-2-yl)sulfanyl-N-phenylacetamide
SMILESCC1(C)CC(=O)C2=C(C1)NC(SCC(=O)Nc1ccccc1)=C(C#N)C21CCCCC1
InChIInChI=1S/C25H29N3O2S/c1-24(2)13-19-22(20(29)14-24)25(11-7-4-8-12-25)18(15-26)23(28-19)31-16-21(30)27-17-9-5-3-6-10-17/h3,5-6,9-10,28H,4,7-8,11-14,16H2,1-2H3,(H,27,30)
InChIKeyRFLLTBGEFJYZBO-UHFFFAOYSA-N
XLogP5.29
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-7,7-dimethyl-5-oxospiro[6,8-dihydro-1H-quinoline-4,1'-cyclohexane]-2-yl)sulfanyl-N-phenylacetamide?
The IUPAC name of 2-(3-cyano-7,7-dimethyl-5-oxospiro[6,8-dihydro-1H-quinoline-4,1'-cyclohexane]-2-yl)sulfanyl-N-phenylacetamide (CID 657980) is 2-(3-cyano-7,7-dimethyl-5-oxospiro[6,8-dihydro-1H-quinoline-4,1'-cyclohexane]-2-yl)sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-(3-cyano-7,7-dimethyl-5-oxospiro[6,8-dihydro-1H-quinoline-4,1'-cyclohexane]-2-yl)sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-(3-cyano-7,7-dimethyl-5-oxospiro[6,8-dihydro-1H-quinoline-4,1'-cyclohexane]-2-yl)sulfanyl-N-phenylacetamide is CC1(C)CC(=O)C2=C(C1)NC(SCC(=O)Nc1ccccc1)=C(C#N)C21CCCCC1.
What is the InChIKey of 2-(3-cyano-7,7-dimethyl-5-oxospiro[6,8-dihydro-1H-quinoline-4,1'-cyclohexane]-2-yl)sulfanyl-N-phenylacetamide?
The InChIKey is RFLLTBGEFJYZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-24(2)13-19-22(20(29)14-24)25(11-7-4-8-12-25)18(15-26)23(28-19)31-16-21(30)27-17-9-5-3-6-10-17/h3,5-6,9-10,28H,4,7-8,11-14,16H2,1-2H3,(H,27,30).
What are the key properties of 2-(3-cyano-7,7-dimethyl-5-oxospiro[6,8-dihydro-1H-quinoline-4,1'-cyclohexane]-2-yl)sulfanyl-N-phenylacetamide?
2-(3-cyano-7,7-dimethyl-5-oxospiro[6,8-dihydro-1H-quinoline-4,1'-cyclohexane]-2-yl)sulfanyl-N-phenylacetamide has a molecular weight of 435.59 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-7,7-dimethyl-5-oxospiro[6,8-dihydro-1H-quinoline-4,1'-cyclohexane]-2-yl)sulfanyl-N-phenylacetamide is sourced from PubChem (CID 657980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).