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-ylmethyl)acetamide

C26H26ClN3O7 — CID 11038712

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-ylmethyl)acetamide
SMILESC[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C/C(=N\OCC(=O)NCc2cccnc2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C26H26ClN3O7/c1-15-9-22-21(37-22)7-3-2-6-17(30-35-14-23(33)29-13-16-5-4-8-28-12-16)10-18-24(26(34)36-15)19(31)11-20(32)25(18)27/h2-8,11-12,15,21-22,31-32H,9-10,13-14H2,1H3,(H,29,33)/b6-2+,7-3+,30-17+/t15-,21-,22-/m1/s1
InChIKeyLQGXXJLULAVNOV-VLBGQNKYSA-N
MW527.96 g/mol
LogP3.21
Rot. Bonds5

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-ylmethyl)acetamide

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-ylmethyl)acetamide (PubChem CID 11038712) has the molecular formula C26H26ClN3O7 and a molecular weight of 527.96 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-ylmethyl)acetamide.

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-ylmethyl)acetamide
PubChem CID11038712
Molecular FormulaC26H26ClN3O7
Molecular Weight527.96 g/mol
Exact Mass527.15
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-ylmethyl)acetamide
SMILESC[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C/C(=N\OCC(=O)NCc2cccnc2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C26H26ClN3O7/c1-15-9-22-21(37-22)7-3-2-6-17(30-35-14-23(33)29-13-16-5-4-8-28-12-16)10-18-24(26(34)36-15)19(31)11-20(32)25(18)27/h2-8,11-12,15,21-22,31-32H,9-10,13-14H2,1H3,(H,29,33)/b6-2+,7-3+,30-17+/t15-,21-,22-/m1/s1
InChIKeyLQGXXJLULAVNOV-VLBGQNKYSA-N
XLogP3.21
TPSA142.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.96
LogP ≤ 53.21
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-ylmethyl)acetamide with MolForge

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Related Compounds

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CID 163079912
2-[(2R,4R)-4-benzyl-2-propan-2-yloxan-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 41064666
2-(4-bromo-2-chloro-6-methylphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 17401622
ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate
CID 110465393
2-methyl-3-oxo-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-4H-1,4-benzothiazine-6-carboxamide
CID 47076374
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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-ylmethyl)acetamide?
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-ylmethyl)acetamide (CID 11038712) 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-ylmethyl)acetamide.
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-ylmethyl)acetamide?
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-ylmethyl)acetamide is C[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C/C(=N\OCC(=O)NCc2cccnc2)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-ylmethyl)acetamide?
The InChIKey is LQGXXJLULAVNOV-VLBGQNKYSA-N. The full InChI is InChI=1S/C26H26ClN3O7/c1-15-9-22-21(37-22)7-3-2-6-17(30-35-14-23(33)29-13-16-5-4-8-28-12-16)10-18-24(26(34)36-15)19(31)11-20(32)25(18)27/h2-8,11-12,15,21-22,31-32H,9-10,13-14H2,1H3,(H,29,33)/b6-2+,7-3+,30-17+/t15-,21-,22-/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-ylmethyl)acetamide?
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-ylmethyl)acetamide has a molecular weight of 527.96 g/mol, XLogP of 3.21, 5 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-ylmethyl)acetamide is sourced from PubChem (CID 11038712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).