N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)cyclopropanecarboxamide

C46H56N2O7 — CID 5028371

About N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)cyclopropanecarboxamide

N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)cyclopropanecarboxamide (PubChem CID 5028371) has the molecular formula C46H56N2O7 and a molecular weight of 748.96 g/mol. Its IUPAC name is N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)cyclopropanecarboxamide
• PubChem CID: 5028371
• Molecular Formula: C46H56N2O7
• Molecular Weight: 748.96 g/mol
• Exact Mass: 748.41
• IUPAC Name: N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)cyclopropanecarboxamide
• SMILES: C=CCOc1ccc2c(c1)C1C(CCCCO)C(CCCCO)C=C3C(=NOC)CC(N(Cc4cccc5ccccc45)C(=O)C4CC4)C(OCC=C)(O2)C31
• InChI: InChI=1S/C46H56N2O7/c1-4-25-53-35-21-22-41-39(28-35)43-37(18-9-11-24-50)33(14-8-10-23-49)27-38-40(47-52-3)29-42(46(55-41,44(38)43)54-26-5-2)48(45(51)32-19-20-32)30-34-16-12-15-31-13-6-7-17-36(31)34/h4-7,12-13,15-17,21-22,27-28,32-33,37,42-44,49-50H,1-2,8-11,14,18-20,23-26,29-30H2,3H3
• InChIKey: WHRXZLBSXYIJFO-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 110.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.96
LogP ≤ 5	8.11
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)cyclopropanecarboxamide?

The IUPAC name of N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)cyclopropanecarboxamide (CID 5028371) is N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)cyclopropanecarboxamide.

What is the SMILES notation for N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)cyclopropanecarboxamide?

The canonical SMILES for N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)cyclopropanecarboxamide is C=CCOc1ccc2c(c1)C1C(CCCCO)C(CCCCO)C=C3C(=NOC)CC(N(Cc4cccc5ccccc45)C(=O)C4CC4)C(OCC=C)(O2)C31.

What is the InChIKey of N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)cyclopropanecarboxamide?

The InChIKey is WHRXZLBSXYIJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N2O7/c1-4-25-53-35-21-22-41-39(28-35)43-37(18-9-11-24-50)33(14-8-10-23-49)27-38-40(47-52-3)29-42(46(55-41,44(38)43)54-26-5-2)48(45(51)32-19-20-32)30-34-16-12-15-31-13-6-7-17-36(31)34/h4-7,12-13,15-17,21-22,27-28,32-33,37,42-44,49-50H,1-2,8-11,14,18-20,23-26,29-30H2,3H3.

What are the key properties of N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)cyclopropanecarboxamide?

N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)cyclopropanecarboxamide has a molecular weight of 748.96 g/mol, XLogP of 8.11, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(naphthalen-1-ylmethyl)cyclopropanecarboxamide is sourced from PubChem (CID 5028371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).