ethyl 3-[2-[(Z)-2-aminosulfanyl-3-(methylideneamino)but-2-enoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C28H39N5O3S — CID 88857284

About ethyl 3-[2-[(Z)-2-aminosulfanyl-3-(methylideneamino)but-2-enoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-[2-[(Z)-2-aminosulfanyl-3-(methylideneamino)but-2-enoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 88857284) has the molecular formula C28H39N5O3S and a molecular weight of 525.72 g/mol. Its IUPAC name is ethyl 3-[2-[(Z)-2-aminosulfanyl-3-(methylideneamino)but-2-enoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[2-[(Z)-2-aminosulfanyl-3-(methylideneamino)but-2-enoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 88857284
• Molecular Formula: C28H39N5O3S
• Molecular Weight: 525.72 g/mol
• Exact Mass: 525.28
• IUPAC Name: ethyl 3-[2-[(Z)-2-aminosulfanyl-3-(methylideneamino)but-2-enoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C=N/C(C)=C(\SN)C(=O)N1Cc2ccccc2C2(CCN(C3CC4CCC(C3)N4C(=O)OCC)CC2)C1
• InChI: InChI=1S/C28H39N5O3S/c1-4-36-27(35)33-21-9-10-22(33)16-23(15-21)31-13-11-28(12-14-31)18-32(17-20-7-5-6-8-24(20)28)26(34)25(37-29)19(2)30-3/h5-8,21-23H,3-4,9-18,29H2,1-2H3/b25-19-
• InChIKey: KMJXCFPPBFVPCC-PLRJNAJWSA-N
• XLogP: 4.05
• TPSA: 91.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.72
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(Z)-2-aminosulfanyl-3-(methylideneamino)but-2-enoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of ethyl 3-[2-[(Z)-2-aminosulfanyl-3-(methylideneamino)but-2-enoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 88857284) is ethyl 3-[2-[(Z)-2-aminosulfanyl-3-(methylideneamino)but-2-enoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for ethyl 3-[2-[(Z)-2-aminosulfanyl-3-(methylideneamino)but-2-enoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for ethyl 3-[2-[(Z)-2-aminosulfanyl-3-(methylideneamino)but-2-enoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is C=N/C(C)=C(\SN)C(=O)N1Cc2ccccc2C2(CCN(C3CC4CCC(C3)N4C(=O)OCC)CC2)C1.

What is the InChIKey of ethyl 3-[2-[(Z)-2-aminosulfanyl-3-(methylideneamino)but-2-enoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is KMJXCFPPBFVPCC-PLRJNAJWSA-N. The full InChI is InChI=1S/C28H39N5O3S/c1-4-36-27(35)33-21-9-10-22(33)16-23(15-21)31-13-11-28(12-14-31)18-32(17-20-7-5-6-8-24(20)28)26(34)25(37-29)19(2)30-3/h5-8,21-23H,3-4,9-18,29H2,1-2H3/b25-19-.

What are the key properties of ethyl 3-[2-[(Z)-2-aminosulfanyl-3-(methylideneamino)but-2-enoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

ethyl 3-[2-[(Z)-2-aminosulfanyl-3-(methylideneamino)but-2-enoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 525.72 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[(Z)-2-aminosulfanyl-3-(methylideneamino)but-2-enoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 88857284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).