11-chloro-N-[5-chloro-6-(1-methylimidazol-4-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane

C23H25Cl2N7O — CID 168891200

About 11-chloro-N-[5-chloro-6-(1-methylimidazol-4-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane

11-chloro-N-[5-chloro-6-(1-methylimidazol-4-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane (PubChem CID 168891200) has the molecular formula C23H25Cl2N7O and a molecular weight of 486.41 g/mol. Its IUPAC name is 11-chloro-N-[5-chloro-6-(1-methylimidazol-4-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane.

Molecular Properties

• Compound Name: 11-chloro-N-[5-chloro-6-(1-methylimidazol-4-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane
• PubChem CID: 168891200
• Molecular Formula: C23H25Cl2N7O
• Molecular Weight: 486.41 g/mol
• Exact Mass: 485.15
• IUPAC Name: 11-chloro-N-[5-chloro-6-(1-methylimidazol-4-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane
• SMILES: CC.Cn1cnc(-c2ncc(NC(=O)C3CC(C)(C)c4c3cnc3cc(Cl)nn43)cc2Cl)c1
• InChI: InChI=1S/C21H19Cl2N7O.C2H6/c1-21(2)6-12(13-8-24-17-5-16(23)28-30(17)19(13)21)20(31)27-11-4-14(22)18(25-7-11)15-9-29(3)10-26-15;1-2/h4-5,7-10,12H,6H2,1-3H3,(H,27,31);1-2H3
• InChIKey: VGUFYMUGAOBEKT-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 90.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.41
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 11-chloro-N-[5-chloro-6-(1-methylimidazol-4-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane?

The IUPAC name of 11-chloro-N-[5-chloro-6-(1-methylimidazol-4-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane (CID 168891200) is 11-chloro-N-[5-chloro-6-(1-methylimidazol-4-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane.

What is the SMILES notation for 11-chloro-N-[5-chloro-6-(1-methylimidazol-4-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane?

The canonical SMILES for 11-chloro-N-[5-chloro-6-(1-methylimidazol-4-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane is CC.Cn1cnc(-c2ncc(NC(=O)C3CC(C)(C)c4c3cnc3cc(Cl)nn43)cc2Cl)c1.

What is the InChIKey of 11-chloro-N-[5-chloro-6-(1-methylimidazol-4-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane?

The InChIKey is VGUFYMUGAOBEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N7O.C2H6/c1-21(2)6-12(13-8-24-17-5-16(23)28-30(17)19(13)21)20(31)27-11-4-14(22)18(25-7-11)15-9-29(3)10-26-15;1-2/h4-5,7-10,12H,6H2,1-3H3,(H,27,31);1-2H3.

What are the key properties of 11-chloro-N-[5-chloro-6-(1-methylimidazol-4-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane?

11-chloro-N-[5-chloro-6-(1-methylimidazol-4-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane has a molecular weight of 486.41 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-chloro-N-[5-chloro-6-(1-methylimidazol-4-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane is sourced from PubChem (CID 168891200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).