2-[(Z)-[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxy-N-pyridin-3-ylacetamide

C25H24ClN3O7 — CID 10962319

IUPAC2-[(Z)-[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxy-N-pyridin-3-ylacetamide
SMILESC[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C/C(=N\OCC(=O)Nc2cccnc2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C25H24ClN3O7/c1-14-9-21-20(36-21)7-3-2-5-15(29-34-13-22(32)28-16-6-4-8-27-12-16)10-17-23(25(33)35-14)18(30)11-19(31)24(17)26/h2-8,11-12,14,20-21,30-31H,9-10,13H2,1H3,(H,28,32)/b5-2+,7-3+,29-15+/t14-,20-,21-/m1/s1
InChIKeyXMJMCHDPQSBEPP-IKIPMTKKSA-N
MW513.93 g/mol
LogP3.53
Rot. Bonds4

About 2-[(Z)-[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxy-N-pyridin-3-ylacetamide

2-[(Z)-[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxy-N-pyridin-3-ylacetamide (PubChem CID 10962319) has the molecular formula C25H24ClN3O7 and a molecular weight of 513.93 g/mol. Its IUPAC name is 2-[(Z)-[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxy-N-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[(Z)-[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxy-N-pyridin-3-ylacetamide
PubChem CID10962319
Molecular FormulaC25H24ClN3O7
Molecular Weight513.93 g/mol
Exact Mass513.13
IUPAC Name2-[(Z)-[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxy-N-pyridin-3-ylacetamide
SMILESC[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C/C(=N\OCC(=O)Nc2cccnc2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C25H24ClN3O7/c1-14-9-21-20(36-21)7-3-2-5-15(29-34-13-22(32)28-16-6-4-8-27-12-16)10-17-23(25(33)35-14)18(30)11-19(31)24(17)26/h2-8,11-12,14,20-21,30-31H,9-10,13H2,1H3,(H,28,32)/b5-2+,7-3+,29-15+/t14-,20-,21-/m1/s1
InChIKeyXMJMCHDPQSBEPP-IKIPMTKKSA-N
XLogP3.53
TPSA142.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.93
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[(Z)-[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxy-N-pyridin-3-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxy-N-pyridin-3-ylacetamide?
The IUPAC name of 2-[(Z)-[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxy-N-pyridin-3-ylacetamide (CID 10962319) is 2-[(Z)-[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxy-N-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[(Z)-[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxy-N-pyridin-3-ylacetamide?
The canonical SMILES for 2-[(Z)-[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxy-N-pyridin-3-ylacetamide is C[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C/C(=N\OCC(=O)Nc2cccnc2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1.
What is the InChIKey of 2-[(Z)-[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxy-N-pyridin-3-ylacetamide?
The InChIKey is XMJMCHDPQSBEPP-IKIPMTKKSA-N. The full InChI is InChI=1S/C25H24ClN3O7/c1-14-9-21-20(36-21)7-3-2-5-15(29-34-13-22(32)28-16-6-4-8-27-12-16)10-17-23(25(33)35-14)18(30)11-19(31)24(17)26/h2-8,11-12,14,20-21,30-31H,9-10,13H2,1H3,(H,28,32)/b5-2+,7-3+,29-15+/t14-,20-,21-/m1/s1.
What are the key properties of 2-[(Z)-[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxy-N-pyridin-3-ylacetamide?
2-[(Z)-[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxy-N-pyridin-3-ylacetamide has a molecular weight of 513.93 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxy-N-pyridin-3-ylacetamide is sourced from PubChem (CID 10962319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).