N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

C27H35N3O5 — CID 55586929

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 55586929) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
• PubChem CID: 55586929
• Molecular Formula: C27H35N3O5
• Molecular Weight: 481.59 g/mol
• Exact Mass: 481.26
• IUPAC Name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
• SMILES: COc1cc(N2CC(C(=O)NCC(C)(C)N3CCc4ccccc4C3)CC2=O)cc(OC)c1OC
• InChI: InChI=1S/C27H35N3O5/c1-27(2,29-11-10-18-8-6-7-9-19(18)15-29)17-28-26(32)20-12-24(31)30(16-20)21-13-22(33-3)25(35-5)23(14-21)34-4/h6-9,13-14,20H,10-12,15-17H2,1-5H3,(H,28,32)
• InChIKey: PLAJYSJEAVQFGJ-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.59
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?

The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (CID 55586929) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?

The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is COc1cc(N2CC(C(=O)NCC(C)(C)N3CCc4ccccc4C3)CC2=O)cc(OC)c1OC.

What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?

The InChIKey is PLAJYSJEAVQFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5/c1-27(2,29-11-10-18-8-6-7-9-19(18)15-29)17-28-26(32)20-12-24(31)30(16-20)21-13-22(33-3)25(35-5)23(14-21)34-4/h6-9,13-14,20H,10-12,15-17H2,1-5H3,(H,28,32).

What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 481.59 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 55586929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).