(7R,11S)-7,11-bis(4-chlorophenyl)-2,4-dimethyl-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone

C21H18Cl2N4O4 — CID 11259733

IUPAC(7R,11S)-7,11-bis(4-chlorophenyl)-2,4-dimethyl-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone
SMILESCN1C(=O)N(C)C(=O)C2(C1=O)[C@@H](c1ccc(Cl)cc1)NC(=O)N[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl2N4O4/c1-26-17(28)21(18(29)27(2)20(26)31)15(11-3-7-13(22)8-4-11)24-19(30)25-16(21)12-5-9-14(23)10-6-12/h3-10,15-16H,1-2H3,(H2,24,25,30)/t15-,16+
InChIKeyRPHTVESTJDZOPD-IYBDPMFKSA-N
MW461.31 g/mol
LogP3.13
Rot. Bonds2

About (7R,11S)-7,11-bis(4-chlorophenyl)-2,4-dimethyl-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone

(7R,11S)-7,11-bis(4-chlorophenyl)-2,4-dimethyl-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone (PubChem CID 11259733) has the molecular formula C21H18Cl2N4O4 and a molecular weight of 461.31 g/mol. Its IUPAC name is (7R,11S)-7,11-bis(4-chlorophenyl)-2,4-dimethyl-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone.

Molecular Properties

Compound Name(7R,11S)-7,11-bis(4-chlorophenyl)-2,4-dimethyl-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone
PubChem CID11259733
Molecular FormulaC21H18Cl2N4O4
Molecular Weight461.31 g/mol
Exact Mass460.07
IUPAC Name(7R,11S)-7,11-bis(4-chlorophenyl)-2,4-dimethyl-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone
SMILESCN1C(=O)N(C)C(=O)C2(C1=O)[C@@H](c1ccc(Cl)cc1)NC(=O)N[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C21H18Cl2N4O4/c1-26-17(28)21(18(29)27(2)20(26)31)15(11-3-7-13(22)8-4-11)24-19(30)25-16(21)12-5-9-14(23)10-6-12/h3-10,15-16H,1-2H3,(H2,24,25,30)/t15-,16+
InChIKeyRPHTVESTJDZOPD-IYBDPMFKSA-N
XLogP3.13
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 53.13
H-Bond Donors ≤ 52
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 (7R,11S)-7,11-bis(4-chlorophenyl)-2,4-dimethyl-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone?
The IUPAC name of (7R,11S)-7,11-bis(4-chlorophenyl)-2,4-dimethyl-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone (CID 11259733) is (7R,11S)-7,11-bis(4-chlorophenyl)-2,4-dimethyl-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone.
What is the SMILES notation for (7R,11S)-7,11-bis(4-chlorophenyl)-2,4-dimethyl-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone?
The canonical SMILES for (7R,11S)-7,11-bis(4-chlorophenyl)-2,4-dimethyl-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone is CN1C(=O)N(C)C(=O)C2(C1=O)[C@@H](c1ccc(Cl)cc1)NC(=O)N[C@H]2c1ccc(Cl)cc1.
What is the InChIKey of (7R,11S)-7,11-bis(4-chlorophenyl)-2,4-dimethyl-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone?
The InChIKey is RPHTVESTJDZOPD-IYBDPMFKSA-N. The full InChI is InChI=1S/C21H18Cl2N4O4/c1-26-17(28)21(18(29)27(2)20(26)31)15(11-3-7-13(22)8-4-11)24-19(30)25-16(21)12-5-9-14(23)10-6-12/h3-10,15-16H,1-2H3,(H2,24,25,30)/t15-,16+.
What are the key properties of (7R,11S)-7,11-bis(4-chlorophenyl)-2,4-dimethyl-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone?
(7R,11S)-7,11-bis(4-chlorophenyl)-2,4-dimethyl-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone has a molecular weight of 461.31 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,11S)-7,11-bis(4-chlorophenyl)-2,4-dimethyl-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone is sourced from PubChem (CID 11259733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).