methyl 4-[[4-[2-amino-3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]phenoxy]methyl]benzoate

C39H41N3O5 — CID 123411475

About methyl 4-[[4-[2-amino-3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]phenoxy]methyl]benzoate

methyl 4-[[4-[2-amino-3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]phenoxy]methyl]benzoate (PubChem CID 123411475) has the molecular formula C39H41N3O5 and a molecular weight of 631.77 g/mol. Its IUPAC name is methyl 4-[[4-[2-amino-3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]phenoxy]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[4-[2-amino-3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]phenoxy]methyl]benzoate
• PubChem CID: 123411475
• Molecular Formula: C39H41N3O5
• Molecular Weight: 631.77 g/mol
• Exact Mass: 631.30
• IUPAC Name: methyl 4-[[4-[2-amino-3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]phenoxy]methyl]benzoate
• SMILES: COC(=O)c1ccc(COc2ccc(CC(N)C(=O)N3Cc4ccccc4CC3C(=O)N(C)C3CCCc4ccccc43)cc2)cc1
• InChI: InChI=1S/C39H41N3O5/c1-41(35-13-7-11-28-8-5-6-12-33(28)35)38(44)36-23-30-9-3-4-10-31(30)24-42(36)37(43)34(40)22-26-16-20-32(21-17-26)47-25-27-14-18-29(19-15-27)39(45)46-2/h3-6,8-10,12,14-21,34-36H,7,11,13,22-25,40H2,1-2H3
• InChIKey: MPXVKDKRVMPUMG-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 102.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.77
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[2-amino-3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]phenoxy]methyl]benzoate?

The IUPAC name of methyl 4-[[4-[2-amino-3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]phenoxy]methyl]benzoate (CID 123411475) is methyl 4-[[4-[2-amino-3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]phenoxy]methyl]benzoate.

What is the SMILES notation for methyl 4-[[4-[2-amino-3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]phenoxy]methyl]benzoate?

The canonical SMILES for methyl 4-[[4-[2-amino-3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(CC(N)C(=O)N3Cc4ccccc4CC3C(=O)N(C)C3CCCc4ccccc43)cc2)cc1.

What is the InChIKey of methyl 4-[[4-[2-amino-3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]phenoxy]methyl]benzoate?

The InChIKey is MPXVKDKRVMPUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N3O5/c1-41(35-13-7-11-28-8-5-6-12-33(28)35)38(44)36-23-30-9-3-4-10-31(30)24-42(36)37(43)34(40)22-26-16-20-32(21-17-26)47-25-27-14-18-29(19-15-27)39(45)46-2/h3-6,8-10,12,14-21,34-36H,7,11,13,22-25,40H2,1-2H3.

What are the key properties of methyl 4-[[4-[2-amino-3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]phenoxy]methyl]benzoate?

methyl 4-[[4-[2-amino-3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]phenoxy]methyl]benzoate has a molecular weight of 631.77 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-[2-amino-3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 123411475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).