1-cyclopropyl-6-fluoro-4-oxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-7-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]quinoline-3-carboxamide

C33H34FN5O8 — CID 155569014

IUPAC1-cyclopropyl-6-fluoro-4-oxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-7-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]quinoline-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cn(C3CC3)c3cc(N/N=C/c4cc(OC)c(OC)c(OC)c4)c(F)cc3c2=O)cc(OC)c1OC
InChIInChI=1S/C33H34FN5O8/c1-42-26-9-18(10-27(43-2)31(26)46-5)15-35-37-24-14-25-21(13-23(24)34)30(40)22(17-39(25)20-7-8-20)33(41)38-36-16-19-11-28(44-3)32(47-6)29(12-19)45-4/h9-17,20,37H,7-8H2,1-6H3,(H,38,41)/b35-15+,36-16+
InChIKeyVNEHDBBXUBGZDI-KTGRAOHMSA-N
MW647.66 g/mol
LogP4.74
Rot. Bonds13

About 1-cyclopropyl-6-fluoro-4-oxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-7-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]quinoline-3-carboxamide

1-cyclopropyl-6-fluoro-4-oxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-7-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]quinoline-3-carboxamide (PubChem CID 155569014) has the molecular formula C33H34FN5O8 and a molecular weight of 647.66 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-4-oxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-7-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-4-oxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-7-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]quinoline-3-carboxamide
PubChem CID155569014
Molecular FormulaC33H34FN5O8
Molecular Weight647.66 g/mol
Exact Mass647.24
IUPAC Name1-cyclopropyl-6-fluoro-4-oxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-7-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]quinoline-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cn(C3CC3)c3cc(N/N=C/c4cc(OC)c(OC)c(OC)c4)c(F)cc3c2=O)cc(OC)c1OC
InChIInChI=1S/C33H34FN5O8/c1-42-26-9-18(10-27(43-2)31(26)46-5)15-35-37-24-14-25-21(13-23(24)34)30(40)22(17-39(25)20-7-8-20)33(41)38-36-16-19-11-28(44-3)32(47-6)29(12-19)45-4/h9-17,20,37H,7-8H2,1-6H3,(H,38,41)/b35-15+,36-16+
InChIKeyVNEHDBBXUBGZDI-KTGRAOHMSA-N
XLogP4.74
TPSA143.23 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.66
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-7-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]quinoline-3-carboxamide?
The IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-7-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]quinoline-3-carboxamide (CID 155569014) is 1-cyclopropyl-6-fluoro-4-oxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-7-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]quinoline-3-carboxamide.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-4-oxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-7-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]quinoline-3-carboxamide?
The canonical SMILES for 1-cyclopropyl-6-fluoro-4-oxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-7-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]quinoline-3-carboxamide is COc1cc(/C=N/NC(=O)c2cn(C3CC3)c3cc(N/N=C/c4cc(OC)c(OC)c(OC)c4)c(F)cc3c2=O)cc(OC)c1OC.
What is the InChIKey of 1-cyclopropyl-6-fluoro-4-oxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-7-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]quinoline-3-carboxamide?
The InChIKey is VNEHDBBXUBGZDI-KTGRAOHMSA-N. The full InChI is InChI=1S/C33H34FN5O8/c1-42-26-9-18(10-27(43-2)31(26)46-5)15-35-37-24-14-25-21(13-23(24)34)30(40)22(17-39(25)20-7-8-20)33(41)38-36-16-19-11-28(44-3)32(47-6)29(12-19)45-4/h9-17,20,37H,7-8H2,1-6H3,(H,38,41)/b35-15+,36-16+.
What are the key properties of 1-cyclopropyl-6-fluoro-4-oxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-7-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]quinoline-3-carboxamide?
1-cyclopropyl-6-fluoro-4-oxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-7-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]quinoline-3-carboxamide has a molecular weight of 647.66 g/mol, XLogP of 4.74, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-4-oxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-7-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]quinoline-3-carboxamide is sourced from PubChem (CID 155569014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).