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]-N-propyl-1,3-benzodioxole-5-carboxamide

C50H63N3O10 — CID 4580436

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]-N-propyl-1,3-benzodioxole-5-carboxamide

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]-N-propyl-1,3-benzodioxole-5-carboxamide (PubChem CID 4580436) has the molecular formula C50H63N3O10 and a molecular weight of 866.06 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]-N-propyl-1,3-benzodioxole-5-carboxamide.

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]-N-propyl-1,3-benzodioxole-5-carboxamide
• PubChem CID: 4580436
• Molecular Formula: C50H63N3O10
• Molecular Weight: 866.06 g/mol
• Exact Mass: 865.45
• 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]-N-propyl-1,3-benzodioxole-5-carboxamide
• SMILES: C=CCOC12Oc3ccc(OCc4cccc(C)n4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(CCC)C(=O)c1ccc4c(c1)OCO4)C32
• InChI: InChI=1S/C50H63N3O10/c1-4-22-53(49(56)35-18-20-43-44(28-35)60-32-59-43)45-30-41(52-63-46-17-8-11-26-57-46)39-27-34(14-6-9-23-54)38(16-7-10-24-55)47-40-29-37(58-31-36-15-12-13-33(3)51-36)19-21-42(40)62-50(45,48(39)47)61-25-5-2/h5,12-13,15,18-21,27-29,34,38,45-48,54-55H,2,4,6-11,14,16-17,22-26,30-32H2,1,3H3
• InChIKey: IQQXJFIQKBXKNF-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 150.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.06
LogP ≤ 5	8.41
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': '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]-N-propyl-1,3-benzodioxole-5-carboxamide?

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]-N-propyl-1,3-benzodioxole-5-carboxamide (CID 4580436) 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]-N-propyl-1,3-benzodioxole-5-carboxamide.

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]-N-propyl-1,3-benzodioxole-5-carboxamide?

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]-N-propyl-1,3-benzodioxole-5-carboxamide is C=CCOC12Oc3ccc(OCc4cccc(C)n4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC4CCCCO4)CC1N(CCC)C(=O)c1ccc4c(c1)OCO4)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]-N-propyl-1,3-benzodioxole-5-carboxamide?

The InChIKey is IQQXJFIQKBXKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H63N3O10/c1-4-22-53(49(56)35-18-20-43-44(28-35)60-32-59-43)45-30-41(52-63-46-17-8-11-26-57-46)39-27-34(14-6-9-23-54)38(16-7-10-24-55)47-40-29-37(58-31-36-15-12-13-33(3)51-36)19-21-42(40)62-50(45,48(39)47)61-25-5-2/h5,12-13,15,18-21,27-29,34,38,45-48,54-55H,2,4,6-11,14,16-17,22-26,30-32H2,1,3H3.

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]-N-propyl-1,3-benzodioxole-5-carboxamide?

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]-N-propyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 866.06 g/mol, XLogP of 8.41, 20 rotatable bonds, 2 hydrogen bond donors, and 12 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]-N-propyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4580436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).