1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-[4-(1-tert-butyl-5,5-dimethyl-6-propanoyl-3,4-dihydro-2H-azepin-3-yl)phenyl]propane-1,3-dione

C35H52N2O3 — CID 134350566

IUPAC1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-[4-(1-tert-butyl-5,5-dimethyl-6-propanoyl-3,4-dihydro-2H-azepin-3-yl)phenyl]propane-1,3-dione
SMILESCCC(=O)C1=CN(C(C)(C)C)CC(c2ccc(C(=O)CC(=O)C3=CN(C(C)(C)C)CCC3(C)C)cc2)CC1(C)C
InChIInChI=1S/C35H52N2O3/c1-12-29(38)27-23-37(33(5,6)7)21-26(20-35(27,10)11)24-13-15-25(16-14-24)30(39)19-31(40)28-22-36(32(2,3)4)18-17-34(28,8)9/h13-16,22-23,26H,12,17-21H2,1-11H3
InChIKeyAQELLGDJAQJKGK-UHFFFAOYSA-N
MW548.81 g/mol
LogP7.72
Rot. Bonds7

About 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-[4-(1-tert-butyl-5,5-dimethyl-6-propanoyl-3,4-dihydro-2H-azepin-3-yl)phenyl]propane-1,3-dione

1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-[4-(1-tert-butyl-5,5-dimethyl-6-propanoyl-3,4-dihydro-2H-azepin-3-yl)phenyl]propane-1,3-dione (PubChem CID 134350566) has the molecular formula C35H52N2O3 and a molecular weight of 548.81 g/mol. Its IUPAC name is 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-[4-(1-tert-butyl-5,5-dimethyl-6-propanoyl-3,4-dihydro-2H-azepin-3-yl)phenyl]propane-1,3-dione.

Molecular Properties

Compound Name1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-[4-(1-tert-butyl-5,5-dimethyl-6-propanoyl-3,4-dihydro-2H-azepin-3-yl)phenyl]propane-1,3-dione
PubChem CID134350566
Molecular FormulaC35H52N2O3
Molecular Weight548.81 g/mol
Exact Mass548.40
IUPAC Name1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-[4-(1-tert-butyl-5,5-dimethyl-6-propanoyl-3,4-dihydro-2H-azepin-3-yl)phenyl]propane-1,3-dione
SMILESCCC(=O)C1=CN(C(C)(C)C)CC(c2ccc(C(=O)CC(=O)C3=CN(C(C)(C)C)CCC3(C)C)cc2)CC1(C)C
InChIInChI=1S/C35H52N2O3/c1-12-29(38)27-23-37(33(5,6)7)21-26(20-35(27,10)11)24-13-15-25(16-14-24)30(39)19-31(40)28-22-36(32(2,3)4)18-17-34(28,8)9/h13-16,22-23,26H,12,17-21H2,1-11H3
InChIKeyAQELLGDJAQJKGK-UHFFFAOYSA-N
XLogP7.72
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.81
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-[4-(1-tert-butyl-5,5-dimethyl-6-propanoyl-3,4-dihydro-2H-azepin-3-yl)phenyl]propane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-[4-(1-tert-butyl-5,5-dimethyl-6-propanoyl-3,4-dihydro-2H-azepin-3-yl)phenyl]propane-1,3-dione?
The IUPAC name of 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-[4-(1-tert-butyl-5,5-dimethyl-6-propanoyl-3,4-dihydro-2H-azepin-3-yl)phenyl]propane-1,3-dione (CID 134350566) is 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-[4-(1-tert-butyl-5,5-dimethyl-6-propanoyl-3,4-dihydro-2H-azepin-3-yl)phenyl]propane-1,3-dione.
What is the SMILES notation for 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-[4-(1-tert-butyl-5,5-dimethyl-6-propanoyl-3,4-dihydro-2H-azepin-3-yl)phenyl]propane-1,3-dione?
The canonical SMILES for 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-[4-(1-tert-butyl-5,5-dimethyl-6-propanoyl-3,4-dihydro-2H-azepin-3-yl)phenyl]propane-1,3-dione is CCC(=O)C1=CN(C(C)(C)C)CC(c2ccc(C(=O)CC(=O)C3=CN(C(C)(C)C)CCC3(C)C)cc2)CC1(C)C.
What is the InChIKey of 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-[4-(1-tert-butyl-5,5-dimethyl-6-propanoyl-3,4-dihydro-2H-azepin-3-yl)phenyl]propane-1,3-dione?
The InChIKey is AQELLGDJAQJKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N2O3/c1-12-29(38)27-23-37(33(5,6)7)21-26(20-35(27,10)11)24-13-15-25(16-14-24)30(39)19-31(40)28-22-36(32(2,3)4)18-17-34(28,8)9/h13-16,22-23,26H,12,17-21H2,1-11H3.
What are the key properties of 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-[4-(1-tert-butyl-5,5-dimethyl-6-propanoyl-3,4-dihydro-2H-azepin-3-yl)phenyl]propane-1,3-dione?
1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-[4-(1-tert-butyl-5,5-dimethyl-6-propanoyl-3,4-dihydro-2H-azepin-3-yl)phenyl]propane-1,3-dione has a molecular weight of 548.81 g/mol, XLogP of 7.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-[4-(1-tert-butyl-5,5-dimethyl-6-propanoyl-3,4-dihydro-2H-azepin-3-yl)phenyl]propane-1,3-dione is sourced from PubChem (CID 134350566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).