ethyl 6,7-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

C27H34N2O7 — CID 12989882

About ethyl 6,7-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

ethyl 6,7-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 12989882) has the molecular formula C27H34N2O7 and a molecular weight of 498.58 g/mol. Its IUPAC name is ethyl 6,7-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6,7-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
• PubChem CID: 12989882
• Molecular Formula: C27H34N2O7
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.24
• IUPAC Name: ethyl 6,7-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
• SMILES: CCOC(=O)C1Cc2cc(OC)c(OC)cc2C(c2ccccc2)N1C(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H34N2O7/c1-7-35-25(31)20-13-18-14-21(33-5)22(34-6)15-19(18)24(17-11-9-8-10-12-17)29(20)23(30)16-28-26(32)36-27(2,3)4/h8-12,14-15,20,24H,7,13,16H2,1-6H3,(H,28,32)
• InChIKey: RCGCYBJXPBRNBF-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The IUPAC name of ethyl 6,7-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 12989882) is ethyl 6,7-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylate.

What is the SMILES notation for ethyl 6,7-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The canonical SMILES for ethyl 6,7-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)C1Cc2cc(OC)c(OC)cc2C(c2ccccc2)N1C(=O)CNC(=O)OC(C)(C)C.

What is the InChIKey of ethyl 6,7-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The InChIKey is RCGCYBJXPBRNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O7/c1-7-35-25(31)20-13-18-14-21(33-5)22(34-6)15-19(18)24(17-11-9-8-10-12-17)29(20)23(30)16-28-26(32)36-27(2,3)4/h8-12,14-15,20,24H,7,13,16H2,1-6H3,(H,28,32).

What are the key properties of ethyl 6,7-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylate?

ethyl 6,7-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 498.58 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6,7-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 12989882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).