1-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(1-methylpiperidin-4-yl)ethanone

C26H41ClN4O3 — CID 133072832

About 1-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(1-methylpiperidin-4-yl)ethanone

1-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(1-methylpiperidin-4-yl)ethanone (PubChem CID 133072832) has the molecular formula C26H41ClN4O3 and a molecular weight of 493.09 g/mol. Its IUPAC name is 1-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(1-methylpiperidin-4-yl)ethanone.

Molecular Properties

• Compound Name: 1-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(1-methylpiperidin-4-yl)ethanone
• PubChem CID: 133072832
• Molecular Formula: C26H41ClN4O3
• Molecular Weight: 493.09 g/mol
• Exact Mass: 492.29
• IUPAC Name: 1-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(1-methylpiperidin-4-yl)ethanone
• SMILES: COCC(=O)N1CCCN(C(C)C)CCN(C(=O)CC2CCN(C)CC2)Cc2ccc(Cl)cc21
• InChI: InChI=1S/C26H41ClN4O3/c1-20(2)29-10-5-11-31(26(33)19-34-4)24-17-23(27)7-6-22(24)18-30(15-14-29)25(32)16-21-8-12-28(3)13-9-21/h6-7,17,20-21H,5,8-16,18-19H2,1-4H3
• InChIKey: BJZSQZXGJQHLTH-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 56.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.09
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(1-methylpiperidin-4-yl)ethanone?

The IUPAC name of 1-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(1-methylpiperidin-4-yl)ethanone (CID 133072832) is 1-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(1-methylpiperidin-4-yl)ethanone.

What is the SMILES notation for 1-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(1-methylpiperidin-4-yl)ethanone?

The canonical SMILES for 1-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(1-methylpiperidin-4-yl)ethanone is COCC(=O)N1CCCN(C(C)C)CCN(C(=O)CC2CCN(C)CC2)Cc2ccc(Cl)cc21.

What is the InChIKey of 1-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(1-methylpiperidin-4-yl)ethanone?

The InChIKey is BJZSQZXGJQHLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41ClN4O3/c1-20(2)29-10-5-11-31(26(33)19-34-4)24-17-23(27)7-6-22(24)18-30(15-14-29)25(32)16-21-8-12-28(3)13-9-21/h6-7,17,20-21H,5,8-16,18-19H2,1-4H3.

What are the key properties of 1-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(1-methylpiperidin-4-yl)ethanone?

1-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(1-methylpiperidin-4-yl)ethanone has a molecular weight of 493.09 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[14-chloro-2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]-2-(1-methylpiperidin-4-yl)ethanone is sourced from PubChem (CID 133072832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).