methyl 7-[(E)-2-(6-carbamimidoylnaphthalen-2-yl)ethenyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C27H29N3O2 — CID 10159579

About methyl 7-[(E)-2-(6-carbamimidoylnaphthalen-2-yl)ethenyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate

methyl 7-[(E)-2-(6-carbamimidoylnaphthalen-2-yl)ethenyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 10159579) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is methyl 7-[(E)-2-(6-carbamimidoylnaphthalen-2-yl)ethenyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: methyl 7-[(E)-2-(6-carbamimidoylnaphthalen-2-yl)ethenyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 10159579
• Molecular Formula: C27H29N3O2
• Molecular Weight: 427.55 g/mol
• Exact Mass: 427.23
• IUPAC Name: methyl 7-[(E)-2-(6-carbamimidoylnaphthalen-2-yl)ethenyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: [H]/N=C(\N)c1ccc2cc(/C=C/c3ccc4c(c3)C(C(C)C)N(C(=O)OC)CC4)ccc2c1
• InChI: InChI=1S/C27H29N3O2/c1-17(2)25-24-15-19(6-8-20(24)12-13-30(25)27(31)32-3)5-4-18-7-9-22-16-23(26(28)29)11-10-21(22)14-18/h4-11,14-17,25H,12-13H2,1-3H3,(H3,28,29)/b5-4+
• InChIKey: RYEFEXYXUJWWPL-SNAWJCMRSA-N
• XLogP: 5.62
• TPSA: 79.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.55
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(E)-2-(6-carbamimidoylnaphthalen-2-yl)ethenyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of methyl 7-[(E)-2-(6-carbamimidoylnaphthalen-2-yl)ethenyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 10159579) is methyl 7-[(E)-2-(6-carbamimidoylnaphthalen-2-yl)ethenyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for methyl 7-[(E)-2-(6-carbamimidoylnaphthalen-2-yl)ethenyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for methyl 7-[(E)-2-(6-carbamimidoylnaphthalen-2-yl)ethenyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate is [H]/N=C(\N)c1ccc2cc(/C=C/c3ccc4c(c3)C(C(C)C)N(C(=O)OC)CC4)ccc2c1.

What is the InChIKey of methyl 7-[(E)-2-(6-carbamimidoylnaphthalen-2-yl)ethenyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is RYEFEXYXUJWWPL-SNAWJCMRSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-17(2)25-24-15-19(6-8-20(24)12-13-30(25)27(31)32-3)5-4-18-7-9-22-16-23(26(28)29)11-10-21(22)14-18/h4-11,14-17,25H,12-13H2,1-3H3,(H3,28,29)/b5-4+.

What are the key properties of methyl 7-[(E)-2-(6-carbamimidoylnaphthalen-2-yl)ethenyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate?

methyl 7-[(E)-2-(6-carbamimidoylnaphthalen-2-yl)ethenyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 427.55 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[(E)-2-(6-carbamimidoylnaphthalen-2-yl)ethenyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 10159579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).