ethyl 2-[4-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]methyl]piperazin-1-yl]acetate

C28H34N8O2 — CID 58299758

About ethyl 2-[4-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]methyl]piperazin-1-yl]acetate

ethyl 2-[4-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]methyl]piperazin-1-yl]acetate (PubChem CID 58299758) has the molecular formula C28H34N8O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is ethyl 2-[4-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]methyl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]methyl]piperazin-1-yl]acetate
• PubChem CID: 58299758
• Molecular Formula: C28H34N8O2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.28
• IUPAC Name: ethyl 2-[4-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]methyl]piperazin-1-yl]acetate
• SMILES: CCOC(=O)CN1CCN(Cc2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1
• InChI: InChI=1S/C28H34N8O2/c1-2-38-26(37)19-35-13-11-34(12-14-35)18-20-7-8-25(30-15-20)32-28-31-16-23-22-9-10-29-17-24(22)36(27(23)33-28)21-5-3-4-6-21/h7-10,15-17,21H,2-6,11-14,18-19H2,1H3,(H,30,31,32,33)
• InChIKey: ATJYDIOQFNWQJX-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]methyl]piperazin-1-yl]acetate?

The IUPAC name of ethyl 2-[4-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]methyl]piperazin-1-yl]acetate (CID 58299758) is ethyl 2-[4-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]methyl]piperazin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[4-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]methyl]piperazin-1-yl]acetate?

The canonical SMILES for ethyl 2-[4-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]methyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(Cc2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1.

What is the InChIKey of ethyl 2-[4-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]methyl]piperazin-1-yl]acetate?

The InChIKey is ATJYDIOQFNWQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O2/c1-2-38-26(37)19-35-13-11-34(12-14-35)18-20-7-8-25(30-15-20)32-28-31-16-23-22-9-10-29-17-24(22)36(27(23)33-28)21-5-3-4-6-21/h7-10,15-17,21H,2-6,11-14,18-19H2,1H3,(H,30,31,32,33).

What are the key properties of ethyl 2-[4-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]methyl]piperazin-1-yl]acetate?

ethyl 2-[4-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]methyl]piperazin-1-yl]acetate has a molecular weight of 514.63 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 58299758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).