(3S,5R)-3,5-bis[4-(dimethylamino)phenyl]spiro[cyclohexane-4,2'-indene]-1,1',3'-trione

C30H30N2O3 — CID 11476851

IUPAC(3S,5R)-3,5-bis[4-(dimethylamino)phenyl]spiro[cyclohexane-4,2'-indene]-1,1',3'-trione
SMILESCN(C)c1ccc([C@H]2CC(=O)C[C@@H](c3ccc(N(C)C)cc3)C23C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C30H30N2O3/c1-31(2)21-13-9-19(10-14-21)26-17-23(33)18-27(20-11-15-22(16-12-20)32(3)4)30(26)28(34)24-7-5-6-8-25(24)29(30)35/h5-16,26-27H,17-18H2,1-4H3/t26-,27+
InChIKeyTYWXXWJBAJHBGS-MKPDMIMOSA-N
MW466.58 g/mol
LogP5.11
Rot. Bonds4

About (3S,5R)-3,5-bis[4-(dimethylamino)phenyl]spiro[cyclohexane-4,2'-indene]-1,1',3'-trione

(3S,5R)-3,5-bis[4-(dimethylamino)phenyl]spiro[cyclohexane-4,2'-indene]-1,1',3'-trione (PubChem CID 11476851) has the molecular formula C30H30N2O3 and a molecular weight of 466.58 g/mol. Its IUPAC name is (3S,5R)-3,5-bis[4-(dimethylamino)phenyl]spiro[cyclohexane-4,2'-indene]-1,1',3'-trione.

Molecular Properties

Compound Name(3S,5R)-3,5-bis[4-(dimethylamino)phenyl]spiro[cyclohexane-4,2'-indene]-1,1',3'-trione
PubChem CID11476851
Molecular FormulaC30H30N2O3
Molecular Weight466.58 g/mol
Exact Mass466.23
IUPAC Name(3S,5R)-3,5-bis[4-(dimethylamino)phenyl]spiro[cyclohexane-4,2'-indene]-1,1',3'-trione
SMILESCN(C)c1ccc([C@H]2CC(=O)C[C@@H](c3ccc(N(C)C)cc3)C23C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C30H30N2O3/c1-31(2)21-13-9-19(10-14-21)26-17-23(33)18-27(20-11-15-22(16-12-20)32(3)4)30(26)28(34)24-7-5-6-8-25(24)29(30)35/h5-16,26-27H,17-18H2,1-4H3/t26-,27+
InChIKeyTYWXXWJBAJHBGS-MKPDMIMOSA-N
XLogP5.11
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-bis[4-(dimethylamino)phenyl]spiro[cyclohexane-4,2'-indene]-1,1',3'-trione?
The IUPAC name of (3S,5R)-3,5-bis[4-(dimethylamino)phenyl]spiro[cyclohexane-4,2'-indene]-1,1',3'-trione (CID 11476851) is (3S,5R)-3,5-bis[4-(dimethylamino)phenyl]spiro[cyclohexane-4,2'-indene]-1,1',3'-trione.
What is the SMILES notation for (3S,5R)-3,5-bis[4-(dimethylamino)phenyl]spiro[cyclohexane-4,2'-indene]-1,1',3'-trione?
The canonical SMILES for (3S,5R)-3,5-bis[4-(dimethylamino)phenyl]spiro[cyclohexane-4,2'-indene]-1,1',3'-trione is CN(C)c1ccc([C@H]2CC(=O)C[C@@H](c3ccc(N(C)C)cc3)C23C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of (3S,5R)-3,5-bis[4-(dimethylamino)phenyl]spiro[cyclohexane-4,2'-indene]-1,1',3'-trione?
The InChIKey is TYWXXWJBAJHBGS-MKPDMIMOSA-N. The full InChI is InChI=1S/C30H30N2O3/c1-31(2)21-13-9-19(10-14-21)26-17-23(33)18-27(20-11-15-22(16-12-20)32(3)4)30(26)28(34)24-7-5-6-8-25(24)29(30)35/h5-16,26-27H,17-18H2,1-4H3/t26-,27+.
What are the key properties of (3S,5R)-3,5-bis[4-(dimethylamino)phenyl]spiro[cyclohexane-4,2'-indene]-1,1',3'-trione?
(3S,5R)-3,5-bis[4-(dimethylamino)phenyl]spiro[cyclohexane-4,2'-indene]-1,1',3'-trione has a molecular weight of 466.58 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-bis[4-(dimethylamino)phenyl]spiro[cyclohexane-4,2'-indene]-1,1',3'-trione is sourced from PubChem (CID 11476851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).