N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide

C51H64N4O10 — CID 5033447

About N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide

N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide (PubChem CID 5033447) has the molecular formula C51H64N4O10 and a molecular weight of 893.09 g/mol. Its IUPAC name is N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide.

Molecular Properties

• Compound Name: N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide
• PubChem CID: 5033447
• Molecular Formula: C51H64N4O10
• Molecular Weight: 893.09 g/mol
• Exact Mass: 892.46
• IUPAC Name: N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide
• SMILES: C=CCOC12Oc3ccc(OCc4cccc(C)n4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(CCOCCO)C(=O)c1ccc(C#N)cc1)C32
• InChI: InChI=1S/C51H64N4O10/c1-3-26-63-51-46(55(22-28-60-29-25-58)50(59)37-18-16-36(33-52)17-19-37)32-44(54-65-47-15-6-9-27-61-47)42-30-38(12-4-7-23-56)41(14-5-8-24-57)48(49(42)51)43-31-40(20-21-45(43)64-51)62-34-39-13-10-11-35(2)53-39/h3,10-11,13,16-21,30-31,38,41,46-49,56-58H,1,4-9,12,14-15,22-29,32,34H2,2H3
• InChIKey: IPFQZPWZHGVGKQ-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 185.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.09
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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)-4-[(6-methyl-2-pyridinyl)methoxy]-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide?

The IUPAC name of N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide (CID 5033447) is N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide.

What is the SMILES notation for N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide?

The canonical SMILES for N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide is C=CCOC12Oc3ccc(OCc4cccc(C)n4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(CCOCCO)C(=O)c1ccc(C#N)cc1)C32.

What is the InChIKey of N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide?

The InChIKey is IPFQZPWZHGVGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H64N4O10/c1-3-26-63-51-46(55(22-28-60-29-25-58)50(59)37-18-16-36(33-52)17-19-37)32-44(54-65-47-15-6-9-27-61-47)42-30-38(12-4-7-23-56)41(14-5-8-24-57)48(49(42)51)43-31-40(20-21-45(43)64-51)62-34-39-13-10-11-35(2)53-39/h3,10-11,13,16-21,30-31,38,41,46-49,56-58H,1,4-9,12,14-15,22-29,32,34H2,2H3.

What are the key properties of N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide?

N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide has a molecular weight of 893.09 g/mol, XLogP of 7.15, 23 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-4-cyano-N-[2-(2-hydroxyethoxy)ethyl]benzamide is sourced from PubChem (CID 5033447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).