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

C51H63N3O11 — CID 3907926

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

N-(1,3-benzodioxol-5-ylmethyl)-3-cyclopentyl-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]propanamide (PubChem CID 3907926) has the molecular formula C51H63N3O11 and a molecular weight of 894.07 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-cyclopentyl-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]propanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-3-cyclopentyl-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]propanamide
• PubChem CID: 3907926
• Molecular Formula: C51H63N3O11
• Molecular Weight: 894.07 g/mol
• Exact Mass: 893.45
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-3-cyclopentyl-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]propanamide
• SMILES: C=CCOC12Oc3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(Cc1ccc4c(c1)OCO4)C(=O)CCC1CCCC1)C32
• InChI: InChI=1S/C51H63N3O11/c1-3-26-62-51-47(53(48(57)23-19-34-12-5-6-13-34)32-35-18-21-45-46(27-35)61-33-60-45)31-43(52-63-4-2)41-28-36(14-7-9-24-55)40(17-8-10-25-56)49(50(41)51)42-30-39(20-22-44(42)65-51)64-38-16-11-15-37(29-38)54(58)59/h3,11,15-16,18,20-22,27-30,34,36,40,47,49-50,55-56H,1,4-10,12-14,17,19,23-26,31-33H2,2H3
• InChIKey: IIYXPOFJUUBUOQ-UHFFFAOYSA-N
• XLogP: 9.77
• TPSA: 171.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.07
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-cyclopentyl-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]propanamide (CID 3907926) is N-(1,3-benzodioxol-5-ylmethyl)-3-cyclopentyl-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]propanamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-cyclopentyl-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]propanamide is C=CCOC12Oc3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(Cc1ccc4c(c1)OCO4)C(=O)CCC1CCCC1)C32.

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

The InChIKey is IIYXPOFJUUBUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H63N3O11/c1-3-26-62-51-47(53(48(57)23-19-34-12-5-6-13-34)32-35-18-21-45-46(27-35)61-33-60-45)31-43(52-63-4-2)41-28-36(14-7-9-24-55)40(17-8-10-25-56)49(50(41)51)42-30-39(20-22-44(42)65-51)64-38-16-11-15-37(29-38)54(58)59/h3,11,15-16,18,20-22,27-30,34,36,40,47,49-50,55-56H,1,4-10,12-14,17,19,23-26,31-33H2,2H3.

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

N-(1,3-benzodioxol-5-ylmethyl)-3-cyclopentyl-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]propanamide has a molecular weight of 894.07 g/mol, XLogP of 9.77, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-3-cyclopentyl-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]propanamide is sourced from PubChem (CID 3907926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).