N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-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

C48H64N4O10 — CID 3892054

About N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-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-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-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 3892054) has the molecular formula C48H64N4O10 and a molecular weight of 857.06 g/mol. Its IUPAC name is N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-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-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-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: 3892054
• Molecular Formula: C48H64N4O10
• Molecular Weight: 857.06 g/mol
• Exact Mass: 856.46
• IUPAC Name: N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-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(OCCN4CC4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(CCOCCO)C(=O)c1ccc(C#N)cc1)C32
• InChI: InChI=1S/C48H64N4O10/c1-2-25-60-48-43(52(21-27-57-29-24-55)47(56)35-14-12-34(33-49)13-15-35)32-41(50-62-44-11-5-8-26-59-44)39-30-36(9-3-6-22-53)38(10-4-7-23-54)45(46(39)48)40-31-37(16-17-42(40)61-48)58-28-20-51-18-19-51/h2,12-17,30-31,36,38,43-46,53-55H,1,3-11,18-29,32H2
• InChIKey: MCGNRQWKCUERLC-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 175.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.06
LogP ≤ 5	5.56
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-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-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-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 3892054) is N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-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-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-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-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-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(OCCN4CC4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(CCOCCO)C(=O)c1ccc(C#N)cc1)C32.

What is the InChIKey of N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-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 MCGNRQWKCUERLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64N4O10/c1-2-25-60-48-43(52(21-27-57-29-24-55)47(56)35-14-12-34(33-49)13-15-35)32-41(50-62-44-11-5-8-26-59-44)39-30-36(9-3-6-22-53)38(10-4-7-23-54)45(46(39)48)40-31-37(16-17-42(40)61-48)58-28-20-51-18-19-51/h2,12-17,30-31,36,38,43-46,53-55H,1,3-11,18-29,32H2.

What are the key properties of N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-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-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-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 857.06 g/mol, XLogP of 5.56, 24 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-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 3892054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).