1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-[3-(2,2-dimethyl-6-oxoheptyl)-3-methylthiaziridin-2-yl]butane-1,4-dione

C30H34N2O3S — CID 170198199

About 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-[3-(2,2-dimethyl-6-oxoheptyl)-3-methylthiaziridin-2-yl]butane-1,4-dione

1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-[3-(2,2-dimethyl-6-oxoheptyl)-3-methylthiaziridin-2-yl]butane-1,4-dione (PubChem CID 170198199) has the molecular formula C30H34N2O3S and a molecular weight of 502.68 g/mol. Its IUPAC name is 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-[3-(2,2-dimethyl-6-oxoheptyl)-3-methylthiaziridin-2-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-[3-(2,2-dimethyl-6-oxoheptyl)-3-methylthiaziridin-2-yl]butane-1,4-dione
• PubChem CID: 170198199
• Molecular Formula: C30H34N2O3S
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.23
• IUPAC Name: 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-[3-(2,2-dimethyl-6-oxoheptyl)-3-methylthiaziridin-2-yl]butane-1,4-dione
• SMILES: CC(=O)CCCC(C)(C)CC1(C)SN1C(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21
• InChI: InChI=1S/C30H34N2O3S/c1-22(33)10-9-19-29(2,3)21-30(4)32(36-30)28(35)18-17-27(34)31-20-25-13-6-5-11-23(25)15-16-24-12-7-8-14-26(24)31/h5-8,11-14H,9-10,17-21H2,1-4H3
• InChIKey: VYNVYIYBBOCODG-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 57.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-[3-(2,2-dimethyl-6-oxoheptyl)-3-methylthiaziridin-2-yl]butane-1,4-dione?

The IUPAC name of 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-[3-(2,2-dimethyl-6-oxoheptyl)-3-methylthiaziridin-2-yl]butane-1,4-dione (CID 170198199) is 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-[3-(2,2-dimethyl-6-oxoheptyl)-3-methylthiaziridin-2-yl]butane-1,4-dione.

What is the SMILES notation for 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-[3-(2,2-dimethyl-6-oxoheptyl)-3-methylthiaziridin-2-yl]butane-1,4-dione?

The canonical SMILES for 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-[3-(2,2-dimethyl-6-oxoheptyl)-3-methylthiaziridin-2-yl]butane-1,4-dione is CC(=O)CCCC(C)(C)CC1(C)SN1C(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21.

What is the InChIKey of 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-[3-(2,2-dimethyl-6-oxoheptyl)-3-methylthiaziridin-2-yl]butane-1,4-dione?

The InChIKey is VYNVYIYBBOCODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O3S/c1-22(33)10-9-19-29(2,3)21-30(4)32(36-30)28(35)18-17-27(34)31-20-25-13-6-5-11-23(25)15-16-24-12-7-8-14-26(24)31/h5-8,11-14H,9-10,17-21H2,1-4H3.

What are the key properties of 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-[3-(2,2-dimethyl-6-oxoheptyl)-3-methylthiaziridin-2-yl]butane-1,4-dione?

1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-[3-(2,2-dimethyl-6-oxoheptyl)-3-methylthiaziridin-2-yl]butane-1,4-dione has a molecular weight of 502.68 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-[3-(2,2-dimethyl-6-oxoheptyl)-3-methylthiaziridin-2-yl]butane-1,4-dione is sourced from PubChem (CID 170198199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).