1-[[6-(3-chlorophenoxy)-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]non-8-enoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C36H43ClN2O7 — CID 67105685

About 1-[[6-(3-chlorophenoxy)-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]non-8-enoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

1-[[6-(3-chlorophenoxy)-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]non-8-enoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 67105685) has the molecular formula C36H43ClN2O7 and a molecular weight of 651.20 g/mol. Its IUPAC name is 1-[[6-(3-chlorophenoxy)-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]non-8-enoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[6-(3-chlorophenoxy)-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]non-8-enoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 67105685
• Molecular Formula: C36H43ClN2O7
• Molecular Weight: 651.20 g/mol
• Exact Mass: 650.28
• IUPAC Name: 1-[[6-(3-chlorophenoxy)-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]non-8-enoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=CCCCCCC(C(=O)OC(C)(C)C)C(=O)N1Cc2ccc(Oc3cccc(Cl)c3)cc2CC1C(=O)NC1(C(=O)O)CC1C=C
• InChI: InChI=1S/C36H43ClN2O7/c1-6-8-9-10-11-15-29(33(42)46-35(3,4)5)32(41)39-22-23-16-17-28(45-27-14-12-13-26(37)20-27)18-24(23)19-30(39)31(40)38-36(34(43)44)21-25(36)7-2/h6-7,12-14,16-18,20,25,29-30H,1-2,8-11,15,19,21-22H2,3-5H3,(H,38,40)(H,43,44)
• InChIKey: XVLWPHVYSMIQLH-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.20
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3-chlorophenoxy)-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]non-8-enoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[6-(3-chlorophenoxy)-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]non-8-enoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 67105685) is 1-[[6-(3-chlorophenoxy)-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]non-8-enoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[6-(3-chlorophenoxy)-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]non-8-enoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[6-(3-chlorophenoxy)-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]non-8-enoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=CCCCCCC(C(=O)OC(C)(C)C)C(=O)N1Cc2ccc(Oc3cccc(Cl)c3)cc2CC1C(=O)NC1(C(=O)O)CC1C=C.

What is the InChIKey of 1-[[6-(3-chlorophenoxy)-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]non-8-enoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is XVLWPHVYSMIQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43ClN2O7/c1-6-8-9-10-11-15-29(33(42)46-35(3,4)5)32(41)39-22-23-16-17-28(45-27-14-12-13-26(37)20-27)18-24(23)19-30(39)31(40)38-36(34(43)44)21-25(36)7-2/h6-7,12-14,16-18,20,25,29-30H,1-2,8-11,15,19,21-22H2,3-5H3,(H,38,40)(H,43,44).

What are the key properties of 1-[[6-(3-chlorophenoxy)-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]non-8-enoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

1-[[6-(3-chlorophenoxy)-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]non-8-enoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 651.20 g/mol, XLogP of 6.63, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-(3-chlorophenoxy)-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]non-8-enoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 67105685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).