[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C23H28N2O5 — CID 55399470

About [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 55399470) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
• PubChem CID: 55399470
• Molecular Formula: C23H28N2O5
• Molecular Weight: 412.49 g/mol
• Exact Mass: 412.20
• IUPAC Name: [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
• SMILES: CC(C)N(C(=O)COC(=O)C1Cc2ccccc2CN1C(=O)c1ccco1)C(C)C
• InChI: InChI=1S/C23H28N2O5/c1-15(2)25(16(3)4)21(26)14-30-23(28)19-12-17-8-5-6-9-18(17)13-24(19)22(27)20-10-7-11-29-20/h5-11,15-16,19H,12-14H2,1-4H3
• InChIKey: PHTPXKASWJGHCY-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 80.06 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.49
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 55399470) is [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

What is the SMILES notation for [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The canonical SMILES for [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is CC(C)N(C(=O)COC(=O)C1Cc2ccccc2CN1C(=O)c1ccco1)C(C)C.

What is the InChIKey of [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The InChIKey is PHTPXKASWJGHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-15(2)25(16(3)4)21(26)14-30-23(28)19-12-17-8-5-6-9-18(17)13-24(19)22(27)20-10-7-11-29-20/h5-11,15-16,19H,12-14H2,1-4H3.

What are the key properties of [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?

[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 55399470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).