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-propylnaphthalene-2-carboxamide

C45H56N2O7 — CID 4212265

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-propylnaphthalene-2-carboxamide

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-propylnaphthalene-2-carboxamide (PubChem CID 4212265) has the molecular formula C45H56N2O7 and a molecular weight of 736.95 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-propylnaphthalene-2-carboxamide.

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-propylnaphthalene-2-carboxamide
• PubChem CID: 4212265
• Molecular Formula: C45H56N2O7
• Molecular Weight: 736.95 g/mol
• Exact Mass: 736.41
• 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-propylnaphthalene-2-carboxamide
• SMILES: C=CCOc1ccc2c(c1)C1C(CCCCO)C(CCCCO)C=C3C(=NOC)CC(N(CCC)C(=O)c4ccc5ccccc5c4)C(OCC=C)(O2)C31
• InChI: InChI=1S/C45H56N2O7/c1-5-22-47(44(50)34-19-18-31-14-8-9-15-32(31)27-34)41-30-39(46-51-4)37-28-33(16-10-12-23-48)36(17-11-13-24-49)42-38-29-35(52-25-6-2)20-21-40(38)54-45(41,43(37)42)53-26-7-3/h6-9,14-15,18-21,27-29,33,36,41-43,48-49H,2-3,5,10-13,16-17,22-26,30H2,1,4H3
• InChIKey: KNRCOMWIUJKEMY-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 110.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.95
LogP ≤ 5	8.22
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-propylnaphthalene-2-carboxamide?

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-propylnaphthalene-2-carboxamide (CID 4212265) 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-propylnaphthalene-2-carboxamide.

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-propylnaphthalene-2-carboxamide?

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-propylnaphthalene-2-carboxamide is C=CCOc1ccc2c(c1)C1C(CCCCO)C(CCCCO)C=C3C(=NOC)CC(N(CCC)C(=O)c4ccc5ccccc5c4)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-propylnaphthalene-2-carboxamide?

The InChIKey is KNRCOMWIUJKEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56N2O7/c1-5-22-47(44(50)34-19-18-31-14-8-9-15-32(31)27-34)41-30-39(46-51-4)37-28-33(16-10-12-23-48)36(17-11-13-24-49)42-38-29-35(52-25-6-2)20-21-40(38)54-45(41,43(37)42)53-26-7-3/h6-9,14-15,18-21,27-29,33,36,41-43,48-49H,2-3,5,10-13,16-17,22-26,30H2,1,4H3.

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-propylnaphthalene-2-carboxamide?

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-propylnaphthalene-2-carboxamide has a molecular weight of 736.95 g/mol, XLogP of 8.22, 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-propylnaphthalene-2-carboxamide is sourced from PubChem (CID 4212265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).