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

C50H61N3O9 — CID 3875421

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

N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(1,3-benzodioxol-5-ylmethyl)cyclopropanecarboxamide (PubChem CID 3875421) has the molecular formula C50H61N3O9 and a molecular weight of 848.05 g/mol. Its IUPAC name is N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(1,3-benzodioxol-5-ylmethyl)cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(1,3-benzodioxol-5-ylmethyl)cyclopropanecarboxamide
• PubChem CID: 3875421
• Molecular Formula: C50H61N3O9
• Molecular Weight: 848.05 g/mol
• Exact Mass: 847.44
• IUPAC Name: N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(1,3-benzodioxol-5-ylmethyl)cyclopropanecarboxamide
• SMILES: C=CCOC12Oc3ccc(OCCN4CC4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(Cc1ccc4c(c1)OCO4)C(=O)C1CC1)C32
• InChI: InChI=1S/C50H61N3O9/c1-2-25-60-50-46(53(49(56)36-15-16-36)31-35-14-18-44-45(27-35)59-33-58-44)30-42(51-61-32-34-10-4-3-5-11-34)40-28-37(12-6-8-23-54)39(13-7-9-24-55)47(48(40)50)41-29-38(17-19-43(41)62-50)57-26-22-52-20-21-52/h2-5,10-11,14,17-19,27-29,36-37,39,46-48,54-55H,1,6-9,12-13,15-16,20-26,30-33H2
• InChIKey: HMKGLFWTRCBNGI-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 131.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.05
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(1,3-benzodioxol-5-ylmethyl)cyclopropanecarboxamide?

The IUPAC name of N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(1,3-benzodioxol-5-ylmethyl)cyclopropanecarboxamide (CID 3875421) is N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(1,3-benzodioxol-5-ylmethyl)cyclopropanecarboxamide.

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

The canonical SMILES for N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(1,3-benzodioxol-5-ylmethyl)cyclopropanecarboxamide is C=CCOC12Oc3ccc(OCCN4CC4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(Cc1ccc4c(c1)OCO4)C(=O)C1CC1)C32.

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

The InChIKey is HMKGLFWTRCBNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H61N3O9/c1-2-25-60-50-46(53(49(56)36-15-16-36)31-35-14-18-44-45(27-35)59-33-58-44)30-42(51-61-32-34-10-4-3-5-11-34)40-28-37(12-6-8-23-54)39(13-7-9-24-55)47(48(40)50)41-29-38(17-19-43(41)62-50)57-26-22-52-20-21-52/h2-5,10-11,14,17-19,27-29,36-37,39,46-48,54-55H,1,6-9,12-13,15-16,20-26,30-33H2.

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

N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(1,3-benzodioxol-5-ylmethyl)cyclopropanecarboxamide has a molecular weight of 848.05 g/mol, XLogP of 7.38, 22 rotatable bonds, 2 hydrogen bond donors, and 11 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-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-(1,3-benzodioxol-5-ylmethyl)cyclopropanecarboxamide is sourced from PubChem (CID 3875421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).