tert-butyl 2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

C31H42N2O7 — CID 76688544

About tert-butyl 2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

tert-butyl 2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 76688544) has the molecular formula C31H42N2O7 and a molecular weight of 554.68 g/mol. Its IUPAC name is tert-butyl 2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
• PubChem CID: 76688544
• Molecular Formula: C31H42N2O7
• Molecular Weight: 554.68 g/mol
• Exact Mass: 554.30
• IUPAC Name: tert-butyl 2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
• SMILES: CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2cc(OC)c(OC)cc2CC1C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H42N2O7/c1-8-39-29(35)24(15-14-21-12-10-9-11-13-21)32-20(2)28(34)33-19-23-18-27(38-7)26(37-6)17-22(23)16-25(33)30(36)40-31(3,4)5/h9-13,17-18,20,24-25,32H,8,14-16,19H2,1-7H3
• InChIKey: DULPGOBBMHLTOG-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.68
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The IUPAC name of tert-butyl 2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 76688544) is tert-butyl 2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.

What is the SMILES notation for tert-butyl 2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The canonical SMILES for tert-butyl 2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2cc(OC)c(OC)cc2CC1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The InChIKey is DULPGOBBMHLTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O7/c1-8-39-29(35)24(15-14-21-12-10-9-11-13-21)32-20(2)28(34)33-19-23-18-27(38-7)26(37-6)17-22(23)16-25(33)30(36)40-31(3,4)5/h9-13,17-18,20,24-25,32H,8,14-16,19H2,1-7H3.

What are the key properties of tert-butyl 2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?

tert-butyl 2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 554.68 g/mol, XLogP of 3.84, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 76688544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).