tert-butyl (1Z)-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethylidene]-3-oxo-7,8-dihydro-5H-furo[3,4-g]isoquinoline-6-carboxylate

C27H30N2O6 — CID 172557500

About tert-butyl (1Z)-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethylidene]-3-oxo-7,8-dihydro-5H-furo[3,4-g]isoquinoline-6-carboxylate

tert-butyl (1Z)-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethylidene]-3-oxo-7,8-dihydro-5H-furo[3,4-g]isoquinoline-6-carboxylate (PubChem CID 172557500) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is tert-butyl (1Z)-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethylidene]-3-oxo-7,8-dihydro-5H-furo[3,4-g]isoquinoline-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1Z)-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethylidene]-3-oxo-7,8-dihydro-5H-furo[3,4-g]isoquinoline-6-carboxylate
• PubChem CID: 172557500
• Molecular Formula: C27H30N2O6
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.21
• IUPAC Name: tert-butyl (1Z)-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethylidene]-3-oxo-7,8-dihydro-5H-furo[3,4-g]isoquinoline-6-carboxylate
• SMILES: CN(C/C=C1\OC(=O)c2cc3c(cc21)CCN(C(=O)OC(C)(C)C)C3)C(=O)OCc1ccccc1
• InChI: InChI=1S/C27H30N2O6/c1-27(2,3)35-26(32)29-13-10-19-14-21-22(15-20(19)16-29)24(30)34-23(21)11-12-28(4)25(31)33-17-18-8-6-5-7-9-18/h5-9,11,14-15H,10,12-13,16-17H2,1-4H3/b23-11-
• InChIKey: PJGZQDDRNVBGFK-KSEXSDGBSA-N
• XLogP: 4.76
• TPSA: 85.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1Z)-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethylidene]-3-oxo-7,8-dihydro-5H-furo[3,4-g]isoquinoline-6-carboxylate?

The IUPAC name of tert-butyl (1Z)-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethylidene]-3-oxo-7,8-dihydro-5H-furo[3,4-g]isoquinoline-6-carboxylate (CID 172557500) is tert-butyl (1Z)-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethylidene]-3-oxo-7,8-dihydro-5H-furo[3,4-g]isoquinoline-6-carboxylate.

What is the SMILES notation for tert-butyl (1Z)-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethylidene]-3-oxo-7,8-dihydro-5H-furo[3,4-g]isoquinoline-6-carboxylate?

The canonical SMILES for tert-butyl (1Z)-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethylidene]-3-oxo-7,8-dihydro-5H-furo[3,4-g]isoquinoline-6-carboxylate is CN(C/C=C1\OC(=O)c2cc3c(cc21)CCN(C(=O)OC(C)(C)C)C3)C(=O)OCc1ccccc1.

What is the InChIKey of tert-butyl (1Z)-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethylidene]-3-oxo-7,8-dihydro-5H-furo[3,4-g]isoquinoline-6-carboxylate?

The InChIKey is PJGZQDDRNVBGFK-KSEXSDGBSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-27(2,3)35-26(32)29-13-10-19-14-21-22(15-20(19)16-29)24(30)34-23(21)11-12-28(4)25(31)33-17-18-8-6-5-7-9-18/h5-9,11,14-15H,10,12-13,16-17H2,1-4H3/b23-11-.

What are the key properties of tert-butyl (1Z)-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethylidene]-3-oxo-7,8-dihydro-5H-furo[3,4-g]isoquinoline-6-carboxylate?

tert-butyl (1Z)-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethylidene]-3-oxo-7,8-dihydro-5H-furo[3,4-g]isoquinoline-6-carboxylate has a molecular weight of 478.55 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1Z)-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethylidene]-3-oxo-7,8-dihydro-5H-furo[3,4-g]isoquinoline-6-carboxylate is sourced from PubChem (CID 172557500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).