(2E,4Z,6E)-N-[1-[[(1Z,6E)-4-aminooxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienamide

C29H42ClN3O6 — CID 144749534

IUPAC(2E,4Z,6E)-N-[1-[[(1Z,6E)-4-aminooxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienamide
SMILESCOC1=CCC(C/C=C(C)/C=C\C=C\C(=O)NC(C(=O)N/C=C\CC(C/C=C(\C)Cl)ON)C(C)(C)C)OC1=O
InChIInChI=1S/C29H42ClN3O6/c1-20(13-15-22-17-18-24(37-6)28(36)38-22)10-7-8-12-25(34)33-26(29(3,4)5)27(35)32-19-9-11-23(39-31)16-14-21(2)30/h7-10,12-14,18-19,22-23,26H,11,15-17,31H2,1-6H3,(H,32,35)(H,33,34)/b10-7-,12-8+,19-9-,20-13+,21-14+
InChIKeyYTCAFZDLPFXWCM-REKZJAHTSA-N
MW564.12 g/mol
LogP4.62
Rot. Bonds14

About (2E,4Z,6E)-N-[1-[[(1Z,6E)-4-aminooxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienamide

(2E,4Z,6E)-N-[1-[[(1Z,6E)-4-aminooxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienamide (PubChem CID 144749534) has the molecular formula C29H42ClN3O6 and a molecular weight of 564.12 g/mol. Its IUPAC name is (2E,4Z,6E)-N-[1-[[(1Z,6E)-4-aminooxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienamide.

Molecular Properties

Compound Name(2E,4Z,6E)-N-[1-[[(1Z,6E)-4-aminooxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienamide
PubChem CID144749534
Molecular FormulaC29H42ClN3O6
Molecular Weight564.12 g/mol
Exact Mass563.28
IUPAC Name(2E,4Z,6E)-N-[1-[[(1Z,6E)-4-aminooxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienamide
SMILESCOC1=CCC(C/C=C(C)/C=C\C=C\C(=O)NC(C(=O)N/C=C\CC(C/C=C(\C)Cl)ON)C(C)(C)C)OC1=O
InChIInChI=1S/C29H42ClN3O6/c1-20(13-15-22-17-18-24(37-6)28(36)38-22)10-7-8-12-25(34)33-26(29(3,4)5)27(35)32-19-9-11-23(39-31)16-14-21(2)30/h7-10,12-14,18-19,22-23,26H,11,15-17,31H2,1-6H3,(H,32,35)(H,33,34)/b10-7-,12-8+,19-9-,20-13+,21-14+
InChIKeyYTCAFZDLPFXWCM-REKZJAHTSA-N
XLogP4.62
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.12
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4Z,6E)-N-[1-[[(1Z,6E)-4-aminooxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6E)-N-[1-[[(1Z,6E)-4-aminooxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienamide?
The IUPAC name of (2E,4Z,6E)-N-[1-[[(1Z,6E)-4-aminooxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienamide (CID 144749534) is (2E,4Z,6E)-N-[1-[[(1Z,6E)-4-aminooxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienamide.
What is the SMILES notation for (2E,4Z,6E)-N-[1-[[(1Z,6E)-4-aminooxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienamide?
The canonical SMILES for (2E,4Z,6E)-N-[1-[[(1Z,6E)-4-aminooxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienamide is COC1=CCC(C/C=C(C)/C=C\C=C\C(=O)NC(C(=O)N/C=C\CC(C/C=C(\C)Cl)ON)C(C)(C)C)OC1=O.
What is the InChIKey of (2E,4Z,6E)-N-[1-[[(1Z,6E)-4-aminooxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienamide?
The InChIKey is YTCAFZDLPFXWCM-REKZJAHTSA-N. The full InChI is InChI=1S/C29H42ClN3O6/c1-20(13-15-22-17-18-24(37-6)28(36)38-22)10-7-8-12-25(34)33-26(29(3,4)5)27(35)32-19-9-11-23(39-31)16-14-21(2)30/h7-10,12-14,18-19,22-23,26H,11,15-17,31H2,1-6H3,(H,32,35)(H,33,34)/b10-7-,12-8+,19-9-,20-13+,21-14+.
What are the key properties of (2E,4Z,6E)-N-[1-[[(1Z,6E)-4-aminooxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienamide?
(2E,4Z,6E)-N-[1-[[(1Z,6E)-4-aminooxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienamide has a molecular weight of 564.12 g/mol, XLogP of 4.62, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E)-N-[1-[[(1Z,6E)-4-aminooxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienamide is sourced from PubChem (CID 144749534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).