[2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate

C39H46N2O5 — CID 4188977

About [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate

[2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate (PubChem CID 4188977) has the molecular formula C39H46N2O5 and a molecular weight of 622.81 g/mol. Its IUPAC name is [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate.

Molecular Properties

• Compound Name: [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate
• PubChem CID: 4188977
• Molecular Formula: C39H46N2O5
• Molecular Weight: 622.81 g/mol
• Exact Mass: 622.34
• IUPAC Name: [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate
• SMILES: C=CCCCC(Cc1ccccc1)C(=O)OCC(NC(=O)C(CC=C)CC(=O)N1Cc2ccccc2CC1CO)c1ccccc1
• InChI: InChI=1S/C39H46N2O5/c1-3-5-8-21-33(23-29-16-9-6-10-17-29)39(45)46-28-36(30-18-11-7-12-19-30)40-38(44)32(15-4-2)25-37(43)41-26-34-22-14-13-20-31(34)24-35(41)27-42/h3-4,6-7,9-14,16-20,22,32-33,35-36,42H,1-2,5,8,15,21,23-28H2,(H,40,44)
• InChIKey: NVJAJLYOFOVYGO-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.81
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate?

The IUPAC name of [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate (CID 4188977) is [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate.

What is the SMILES notation for [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate?

The canonical SMILES for [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate is C=CCCCC(Cc1ccccc1)C(=O)OCC(NC(=O)C(CC=C)CC(=O)N1Cc2ccccc2CC1CO)c1ccccc1.

What is the InChIKey of [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate?

The InChIKey is NVJAJLYOFOVYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N2O5/c1-3-5-8-21-33(23-29-16-9-6-10-17-29)39(45)46-28-36(30-18-11-7-12-19-30)40-38(44)32(15-4-2)25-37(43)41-26-34-22-14-13-20-31(34)24-35(41)27-42/h3-4,6-7,9-14,16-20,22,32-33,35-36,42H,1-2,5,8,15,21,23-28H2,(H,40,44).

What are the key properties of [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate?

[2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate has a molecular weight of 622.81 g/mol, XLogP of 6.13, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate is sourced from PubChem (CID 4188977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).