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-[2-(1-methylpyrrol-2-yl)ethyl]acetamide

C27H30ClN3O7 — CID 10886077

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-[2-(1-methylpyrrol-2-yl)ethyl]acetamide
SMILESC[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C/C(=N\OCC(=O)NCCc2cccn2C)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C27H30ClN3O7/c1-16-12-23-22(38-23)8-4-3-6-17(13-19-25(27(35)37-16)20(32)14-21(33)26(19)28)30-36-15-24(34)29-10-9-18-7-5-11-31(18)2/h3-8,11,14,16,22-23,32-33H,9-10,12-13,15H2,1-2H3,(H,29,34)/b6-3+,8-4+,30-17+/t16-,22-,23-/m1/s1
InChIKeyKIALVTVAHHPYHV-OSBJBTIPSA-N
MW544.00 g/mol
LogP3.19
Rot. Bonds6

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-[2-(1-methylpyrrol-2-yl)ethyl]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-[2-(1-methylpyrrol-2-yl)ethyl]acetamide (PubChem CID 10886077) has the molecular formula C27H30ClN3O7 and a molecular weight of 544.00 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-[2-(1-methylpyrrol-2-yl)ethyl]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-[2-(1-methylpyrrol-2-yl)ethyl]acetamide
PubChem CID10886077
Molecular FormulaC27H30ClN3O7
Molecular Weight544.00 g/mol
Exact Mass543.18
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-[2-(1-methylpyrrol-2-yl)ethyl]acetamide
SMILESC[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C/C(=N\OCC(=O)NCCc2cccn2C)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C27H30ClN3O7/c1-16-12-23-22(38-23)8-4-3-6-17(13-19-25(27(35)37-16)20(32)14-21(33)26(19)28)30-36-15-24(34)29-10-9-18-7-5-11-31(18)2/h3-8,11,14,16,22-23,32-33H,9-10,12-13,15H2,1-2H3,(H,29,34)/b6-3+,8-4+,30-17+/t16-,22-,23-/m1/s1
InChIKeyKIALVTVAHHPYHV-OSBJBTIPSA-N
XLogP3.19
TPSA134.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.00
LogP ≤ 53.19
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-[2-(1-methylpyrrol-2-yl)ethyl]acetamide with MolForge

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Related Compounds

Methyl 2-[2-(2-benzylpyridin-3-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate
CID 132992911
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
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
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-[4-(diethylamino)phenyl]acetamide
CID 11082461
14-(4-Methylpyridin-1-ium-1-yl)tetradecyl 3-chloro-4,6-dihydroxy-2-methylbenzoate bromide
CID 164626064
Methyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyridin-3-ylamino)propyl]benzoate
CID 118706696
Methyl 3-chloro-4,6-dihydroxy-2-[3-oxo-3-(pyridin-4-ylamino)propyl]benzoate
CID 118706697
2-[(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 49823494
2-[(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-[2-(1-methylpyrrol-2-yl)ethyl]acetamide
CID 49823496
14-(4-Methylpyridin-1-ium-1-yl)tetradecyl 3-chloro-4,6-dihydroxy-2-methylbenzoate
CID 164626065
2-[(Z)-[(4R,6R,8R,9Z)-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-[4-(diethylamino)phenyl]acetamide
CID 172967280
3-chloro-4,6-dihydroxy-2-(phenylmethoxymethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 11596445

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-[2-(1-methylpyrrol-2-yl)ethyl]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-[2-(1-methylpyrrol-2-yl)ethyl]acetamide (CID 10886077) 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-[2-(1-methylpyrrol-2-yl)ethyl]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-[2-(1-methylpyrrol-2-yl)ethyl]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-[2-(1-methylpyrrol-2-yl)ethyl]acetamide is C[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C/C(=N\OCC(=O)NCCc2cccn2C)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-[2-(1-methylpyrrol-2-yl)ethyl]acetamide?
The InChIKey is KIALVTVAHHPYHV-OSBJBTIPSA-N. The full InChI is InChI=1S/C27H30ClN3O7/c1-16-12-23-22(38-23)8-4-3-6-17(13-19-25(27(35)37-16)20(32)14-21(33)26(19)28)30-36-15-24(34)29-10-9-18-7-5-11-31(18)2/h3-8,11,14,16,22-23,32-33H,9-10,12-13,15H2,1-2H3,(H,29,34)/b6-3+,8-4+,30-17+/t16-,22-,23-/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-[2-(1-methylpyrrol-2-yl)ethyl]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-[2-(1-methylpyrrol-2-yl)ethyl]acetamide has a molecular weight of 544.00 g/mol, XLogP of 3.19, 6 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-[2-(1-methylpyrrol-2-yl)ethyl]acetamide is sourced from PubChem (CID 10886077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).