(7S,11R)-7,11-bis(2,6-dichlorophenyl)-2,4-dimethyl-2,4-diazaspiro[5.5]undecane-1,3,5,9-tetrone

C23H18Cl4N2O4 — CID 122190849

IUPAC(7S,11R)-7,11-bis(2,6-dichlorophenyl)-2,4-dimethyl-2,4-diazaspiro[5.5]undecane-1,3,5,9-tetrone
SMILESCN1C(=O)N(C)C(=O)C2(C1=O)[C@@H](c1c(Cl)cccc1Cl)CC(=O)C[C@H]2c1c(Cl)cccc1Cl
InChIInChI=1S/C23H18Cl4N2O4/c1-28-20(31)23(21(32)29(2)22(28)33)12(18-14(24)5-3-6-15(18)25)9-11(30)10-13(23)19-16(26)7-4-8-17(19)27/h3-8,12-13H,9-10H2,1-2H3/t12-,13+
InChIKeyMCIMHDZZHVWARR-BETUJISGSA-N
MW528.22 g/mol
LogP5.57
Rot. Bonds2

About (7S,11R)-7,11-bis(2,6-dichlorophenyl)-2,4-dimethyl-2,4-diazaspiro[5.5]undecane-1,3,5,9-tetrone

(7S,11R)-7,11-bis(2,6-dichlorophenyl)-2,4-dimethyl-2,4-diazaspiro[5.5]undecane-1,3,5,9-tetrone (PubChem CID 122190849) has the molecular formula C23H18Cl4N2O4 and a molecular weight of 528.22 g/mol. Its IUPAC name is (7S,11R)-7,11-bis(2,6-dichlorophenyl)-2,4-dimethyl-2,4-diazaspiro[5.5]undecane-1,3,5,9-tetrone.

Molecular Properties

Compound Name(7S,11R)-7,11-bis(2,6-dichlorophenyl)-2,4-dimethyl-2,4-diazaspiro[5.5]undecane-1,3,5,9-tetrone
PubChem CID122190849
Molecular FormulaC23H18Cl4N2O4
Molecular Weight528.22 g/mol
Exact Mass526.00
IUPAC Name(7S,11R)-7,11-bis(2,6-dichlorophenyl)-2,4-dimethyl-2,4-diazaspiro[5.5]undecane-1,3,5,9-tetrone
SMILESCN1C(=O)N(C)C(=O)C2(C1=O)[C@@H](c1c(Cl)cccc1Cl)CC(=O)C[C@H]2c1c(Cl)cccc1Cl
InChIInChI=1S/C23H18Cl4N2O4/c1-28-20(31)23(21(32)29(2)22(28)33)12(18-14(24)5-3-6-15(18)25)9-11(30)10-13(23)19-16(26)7-4-8-17(19)27/h3-8,12-13H,9-10H2,1-2H3/t12-,13+
InChIKeyMCIMHDZZHVWARR-BETUJISGSA-N
XLogP5.57
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.22
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S,11R)-7,11-bis(2,6-dichlorophenyl)-2,4-dimethyl-2,4-diazaspiro[5.5]undecane-1,3,5,9-tetrone?
The IUPAC name of (7S,11R)-7,11-bis(2,6-dichlorophenyl)-2,4-dimethyl-2,4-diazaspiro[5.5]undecane-1,3,5,9-tetrone (CID 122190849) is (7S,11R)-7,11-bis(2,6-dichlorophenyl)-2,4-dimethyl-2,4-diazaspiro[5.5]undecane-1,3,5,9-tetrone.
What is the SMILES notation for (7S,11R)-7,11-bis(2,6-dichlorophenyl)-2,4-dimethyl-2,4-diazaspiro[5.5]undecane-1,3,5,9-tetrone?
The canonical SMILES for (7S,11R)-7,11-bis(2,6-dichlorophenyl)-2,4-dimethyl-2,4-diazaspiro[5.5]undecane-1,3,5,9-tetrone is CN1C(=O)N(C)C(=O)C2(C1=O)[C@@H](c1c(Cl)cccc1Cl)CC(=O)C[C@H]2c1c(Cl)cccc1Cl.
What is the InChIKey of (7S,11R)-7,11-bis(2,6-dichlorophenyl)-2,4-dimethyl-2,4-diazaspiro[5.5]undecane-1,3,5,9-tetrone?
The InChIKey is MCIMHDZZHVWARR-BETUJISGSA-N. The full InChI is InChI=1S/C23H18Cl4N2O4/c1-28-20(31)23(21(32)29(2)22(28)33)12(18-14(24)5-3-6-15(18)25)9-11(30)10-13(23)19-16(26)7-4-8-17(19)27/h3-8,12-13H,9-10H2,1-2H3/t12-,13+.
What are the key properties of (7S,11R)-7,11-bis(2,6-dichlorophenyl)-2,4-dimethyl-2,4-diazaspiro[5.5]undecane-1,3,5,9-tetrone?
(7S,11R)-7,11-bis(2,6-dichlorophenyl)-2,4-dimethyl-2,4-diazaspiro[5.5]undecane-1,3,5,9-tetrone has a molecular weight of 528.22 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11R)-7,11-bis(2,6-dichlorophenyl)-2,4-dimethyl-2,4-diazaspiro[5.5]undecane-1,3,5,9-tetrone is sourced from PubChem (CID 122190849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).