ethyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

C23H30N6O2 — CID 139512556

About ethyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

ethyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 139512556) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is ethyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• PubChem CID: 139512556
• Molecular Formula: C23H30N6O2
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.24
• IUPAC Name: ethyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• SMILES: CCOC(=O)N1CC2(CCC(N3CCN(c4ncccc4-c4cncnc4)CC3)C2)C1
• InChI: InChI=1S/C23H30N6O2/c1-2-31-22(30)29-15-23(16-29)6-5-19(12-23)27-8-10-28(11-9-27)21-20(4-3-7-26-21)18-13-24-17-25-14-18/h3-4,7,13-14,17,19H,2,5-6,8-12,15-16H2,1H3
• InChIKey: VAOOJMXLTXXIHU-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 74.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The IUPAC name of ethyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (CID 139512556) is ethyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

What is the SMILES notation for ethyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for ethyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is CCOC(=O)N1CC2(CCC(N3CCN(c4ncccc4-c4cncnc4)CC3)C2)C1.

What is the InChIKey of ethyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The InChIKey is VAOOJMXLTXXIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-2-31-22(30)29-15-23(16-29)6-5-19(12-23)27-8-10-28(11-9-27)21-20(4-3-7-26-21)18-13-24-17-25-14-18/h3-4,7,13-14,17,19H,2,5-6,8-12,15-16H2,1H3.

What are the key properties of ethyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

ethyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 139512556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).