3-morpholin-4-ylpropyl 6-[4-(heptan-3-ylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

C32H49N3O7 — CID 67754741

About 3-morpholin-4-ylpropyl 6-[4-(heptan-3-ylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

3-morpholin-4-ylpropyl 6-[4-(heptan-3-ylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 67754741) has the molecular formula C32H49N3O7 and a molecular weight of 587.76 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl 6-[4-(heptan-3-ylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

• Compound Name: 3-morpholin-4-ylpropyl 6-[4-(heptan-3-ylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
• PubChem CID: 67754741
• Molecular Formula: C32H49N3O7
• Molecular Weight: 587.76 g/mol
• Exact Mass: 587.36
• IUPAC Name: 3-morpholin-4-ylpropyl 6-[4-(heptan-3-ylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
• SMILES: CCCCC(CC)NC(=O)Nc1c(CC=C(C)CCC(=O)OCCCN2CCOCC2)c(OC)c(C)c2c1C(=O)OC2
• InChI: InChI=1S/C32H49N3O7/c1-6-8-10-24(7-2)33-32(38)34-29-25(30(39-5)23(4)26-21-42-31(37)28(26)29)13-11-22(3)12-14-27(36)41-18-9-15-35-16-19-40-20-17-35/h11,24H,6-10,12-21H2,1-5H3,(H2,33,34,38)
• InChIKey: CFDJEHPCMBUNJV-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.76
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 3-morpholin-4-ylpropyl 6-[4-(heptan-3-ylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?

The IUPAC name of 3-morpholin-4-ylpropyl 6-[4-(heptan-3-ylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 67754741) is 3-morpholin-4-ylpropyl 6-[4-(heptan-3-ylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

What is the SMILES notation for 3-morpholin-4-ylpropyl 6-[4-(heptan-3-ylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?

The canonical SMILES for 3-morpholin-4-ylpropyl 6-[4-(heptan-3-ylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is CCCCC(CC)NC(=O)Nc1c(CC=C(C)CCC(=O)OCCCN2CCOCC2)c(OC)c(C)c2c1C(=O)OC2.

What is the InChIKey of 3-morpholin-4-ylpropyl 6-[4-(heptan-3-ylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?

The InChIKey is CFDJEHPCMBUNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N3O7/c1-6-8-10-24(7-2)33-32(38)34-29-25(30(39-5)23(4)26-21-42-31(37)28(26)29)13-11-22(3)12-14-27(36)41-18-9-15-35-16-19-40-20-17-35/h11,24H,6-10,12-21H2,1-5H3,(H2,33,34,38).

What are the key properties of 3-morpholin-4-ylpropyl 6-[4-(heptan-3-ylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?

3-morpholin-4-ylpropyl 6-[4-(heptan-3-ylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 587.76 g/mol, XLogP of 5.30, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-morpholin-4-ylpropyl 6-[4-(heptan-3-ylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 67754741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).