1-(2-cyclobutyl-2,8-diazaspiro[4.5]decan-8-yl)-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone

C32H43N3O4S — CID 46897095

About 1-(2-cyclobutyl-2,8-diazaspiro[4.5]decan-8-yl)-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone

1-(2-cyclobutyl-2,8-diazaspiro[4.5]decan-8-yl)-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone (PubChem CID 46897095) has the molecular formula C32H43N3O4S and a molecular weight of 565.78 g/mol. Its IUPAC name is 1-(2-cyclobutyl-2,8-diazaspiro[4.5]decan-8-yl)-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-(2-cyclobutyl-2,8-diazaspiro[4.5]decan-8-yl)-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone
• PubChem CID: 46897095
• Molecular Formula: C32H43N3O4S
• Molecular Weight: 565.78 g/mol
• Exact Mass: 565.30
• IUPAC Name: 1-(2-cyclobutyl-2,8-diazaspiro[4.5]decan-8-yl)-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone
• SMILES: COc1cc(C)c(S(=O)(=O)N2CCCc3ccc(CC(=O)N4CCC5(CC4)CCN(C4CCC4)C5)cc32)c(C)c1
• InChI: InChI=1S/C32H43N3O4S/c1-23-18-28(39-3)19-24(2)31(23)40(37,38)35-14-5-6-26-10-9-25(20-29(26)35)21-30(36)33-15-11-32(12-16-33)13-17-34(22-32)27-7-4-8-27/h9-10,18-20,27H,4-8,11-17,21-22H2,1-3H3
• InChIKey: BENRNANPJDNQLP-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.78
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclobutyl-2,8-diazaspiro[4.5]decan-8-yl)-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone?

The IUPAC name of 1-(2-cyclobutyl-2,8-diazaspiro[4.5]decan-8-yl)-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone (CID 46897095) is 1-(2-cyclobutyl-2,8-diazaspiro[4.5]decan-8-yl)-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone.

What is the SMILES notation for 1-(2-cyclobutyl-2,8-diazaspiro[4.5]decan-8-yl)-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone?

The canonical SMILES for 1-(2-cyclobutyl-2,8-diazaspiro[4.5]decan-8-yl)-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone is COc1cc(C)c(S(=O)(=O)N2CCCc3ccc(CC(=O)N4CCC5(CC4)CCN(C4CCC4)C5)cc32)c(C)c1.

What is the InChIKey of 1-(2-cyclobutyl-2,8-diazaspiro[4.5]decan-8-yl)-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone?

The InChIKey is BENRNANPJDNQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O4S/c1-23-18-28(39-3)19-24(2)31(23)40(37,38)35-14-5-6-26-10-9-25(20-29(26)35)21-30(36)33-15-11-32(12-16-33)13-17-34(22-32)27-7-4-8-27/h9-10,18-20,27H,4-8,11-17,21-22H2,1-3H3.

What are the key properties of 1-(2-cyclobutyl-2,8-diazaspiro[4.5]decan-8-yl)-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone?

1-(2-cyclobutyl-2,8-diazaspiro[4.5]decan-8-yl)-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone has a molecular weight of 565.78 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-cyclobutyl-2,8-diazaspiro[4.5]decan-8-yl)-2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone is sourced from PubChem (CID 46897095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).