ethyl 6-[4-[3-[[(Z)-3-imino-2-methylprop-1-enyl]amino]-3,4-dihydropyridin-2-yl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

C23H36N6O2 — CID 176531883

About ethyl 6-[4-[3-[[(Z)-3-imino-2-methylprop-1-enyl]amino]-3,4-dihydropyridin-2-yl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

ethyl 6-[4-[3-[[(Z)-3-imino-2-methylprop-1-enyl]amino]-3,4-dihydropyridin-2-yl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 176531883) has the molecular formula C23H36N6O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is ethyl 6-[4-[3-[[(Z)-3-imino-2-methylprop-1-enyl]amino]-3,4-dihydropyridin-2-yl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[4-[3-[[(Z)-3-imino-2-methylprop-1-enyl]amino]-3,4-dihydropyridin-2-yl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• PubChem CID: 176531883
• Molecular Formula: C23H36N6O2
• Molecular Weight: 428.58 g/mol
• Exact Mass: 428.29
• IUPAC Name: ethyl 6-[4-[3-[[(Z)-3-imino-2-methylprop-1-enyl]amino]-3,4-dihydropyridin-2-yl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• SMILES: [H]/N=C\C(C)=C/NC1CC=CN=C1N1CCN(C2CCC3(C2)CN(C(=O)OCC)C3)CC1
• InChI: InChI=1S/C23H36N6O2/c1-3-31-22(30)29-16-23(17-29)7-6-19(13-23)27-9-11-28(12-10-27)21-20(5-4-8-25-21)26-15-18(2)14-24/h4,8,14-15,19-20,24,26H,3,5-7,9-13,16-17H2,1-2H3/b18-15-,24-14-
• InChIKey: AWBWKUMPHWUKHS-GJROQYRVSA-N
• XLogP: 2.44
• TPSA: 84.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.58
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[3-[[(Z)-3-imino-2-methylprop-1-enyl]amino]-3,4-dihydropyridin-2-yl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The IUPAC name of ethyl 6-[4-[3-[[(Z)-3-imino-2-methylprop-1-enyl]amino]-3,4-dihydropyridin-2-yl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (CID 176531883) is ethyl 6-[4-[3-[[(Z)-3-imino-2-methylprop-1-enyl]amino]-3,4-dihydropyridin-2-yl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

What is the SMILES notation for ethyl 6-[4-[3-[[(Z)-3-imino-2-methylprop-1-enyl]amino]-3,4-dihydropyridin-2-yl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for ethyl 6-[4-[3-[[(Z)-3-imino-2-methylprop-1-enyl]amino]-3,4-dihydropyridin-2-yl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is [H]/N=C\C(C)=C/NC1CC=CN=C1N1CCN(C2CCC3(C2)CN(C(=O)OCC)C3)CC1.

What is the InChIKey of ethyl 6-[4-[3-[[(Z)-3-imino-2-methylprop-1-enyl]amino]-3,4-dihydropyridin-2-yl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The InChIKey is AWBWKUMPHWUKHS-GJROQYRVSA-N. The full InChI is InChI=1S/C23H36N6O2/c1-3-31-22(30)29-16-23(17-29)7-6-19(13-23)27-9-11-28(12-10-27)21-20(5-4-8-25-21)26-15-18(2)14-24/h4,8,14-15,19-20,24,26H,3,5-7,9-13,16-17H2,1-2H3/b18-15-,24-14-.

What are the key properties of ethyl 6-[4-[3-[[(Z)-3-imino-2-methylprop-1-enyl]amino]-3,4-dihydropyridin-2-yl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

ethyl 6-[4-[3-[[(Z)-3-imino-2-methylprop-1-enyl]amino]-3,4-dihydropyridin-2-yl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 428.58 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[4-[3-[[(Z)-3-imino-2-methylprop-1-enyl]amino]-3,4-dihydropyridin-2-yl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 176531883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).