4-[9-(3,4-dichlorophenyl)-4-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-quinolin-2-one

C26H27Cl2N3O2 — CID 167441183

IUPAC4-[9-(3,4-dichlorophenyl)-4-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-quinolin-2-one
SMILESCC1CC2(CCN(c3ccc(Cl)c(Cl)c3)CC2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C26H27Cl2N3O2/c1-17-16-26(8-11-30(12-9-26)18-6-7-21(27)22(28)14-18)10-13-31(17)25(33)20-15-24(32)29-23-5-3-2-4-19(20)23/h2-7,14-15,17H,8-13,16H2,1H3,(H,29,32)
InChIKeyQKWSSTSOOJFXTO-UHFFFAOYSA-N
MW484.43 g/mol
LogP5.75
Rot. Bonds2

About 4-[9-(3,4-dichlorophenyl)-4-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-quinolin-2-one

4-[9-(3,4-dichlorophenyl)-4-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-quinolin-2-one (PubChem CID 167441183) has the molecular formula C26H27Cl2N3O2 and a molecular weight of 484.43 g/mol. Its IUPAC name is 4-[9-(3,4-dichlorophenyl)-4-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[9-(3,4-dichlorophenyl)-4-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-quinolin-2-one
PubChem CID167441183
Molecular FormulaC26H27Cl2N3O2
Molecular Weight484.43 g/mol
Exact Mass483.15
IUPAC Name4-[9-(3,4-dichlorophenyl)-4-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-quinolin-2-one
SMILESCC1CC2(CCN(c3ccc(Cl)c(Cl)c3)CC2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C26H27Cl2N3O2/c1-17-16-26(8-11-30(12-9-26)18-6-7-21(27)22(28)14-18)10-13-31(17)25(33)20-15-24(32)29-23-5-3-2-4-19(20)23/h2-7,14-15,17H,8-13,16H2,1H3,(H,29,32)
InChIKeyQKWSSTSOOJFXTO-UHFFFAOYSA-N
XLogP5.75
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.43
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[9-(3,4-dichlorophenyl)-4-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-quinolin-2-one?
The IUPAC name of 4-[9-(3,4-dichlorophenyl)-4-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-quinolin-2-one (CID 167441183) is 4-[9-(3,4-dichlorophenyl)-4-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-quinolin-2-one.
What is the SMILES notation for 4-[9-(3,4-dichlorophenyl)-4-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-quinolin-2-one?
The canonical SMILES for 4-[9-(3,4-dichlorophenyl)-4-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-quinolin-2-one is CC1CC2(CCN(c3ccc(Cl)c(Cl)c3)CC2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12.
What is the InChIKey of 4-[9-(3,4-dichlorophenyl)-4-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-quinolin-2-one?
The InChIKey is QKWSSTSOOJFXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O2/c1-17-16-26(8-11-30(12-9-26)18-6-7-21(27)22(28)14-18)10-13-31(17)25(33)20-15-24(32)29-23-5-3-2-4-19(20)23/h2-7,14-15,17H,8-13,16H2,1H3,(H,29,32).
What are the key properties of 4-[9-(3,4-dichlorophenyl)-4-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-quinolin-2-one?
4-[9-(3,4-dichlorophenyl)-4-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-quinolin-2-one has a molecular weight of 484.43 g/mol, XLogP of 5.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(3,4-dichlorophenyl)-4-methyl-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-quinolin-2-one is sourced from PubChem (CID 167441183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).