4-[2-ethyl-3-[(4-nitroimidazol-1-yl)methyl]anilino]-6,7-dimethoxyquinoline-3-carboxamide

C24H24N6O5 — CID 11655876

IUPAC4-[2-ethyl-3-[(4-nitroimidazol-1-yl)methyl]anilino]-6,7-dimethoxyquinoline-3-carboxamide
SMILESCCc1c(Cn2cnc([N+](=O)[O-])c2)cccc1Nc1c(C(N)=O)cnc2cc(OC)c(OC)cc12
InChIInChI=1S/C24H24N6O5/c1-4-15-14(11-29-12-22(27-13-29)30(32)33)6-5-7-18(15)28-23-16-8-20(34-2)21(35-3)9-19(16)26-10-17(23)24(25)31/h5-10,12-13H,4,11H2,1-3H3,(H2,25,31)(H,26,28)
InChIKeyWMAQPRRECVFJNN-UHFFFAOYSA-N
MW476.49 g/mol
LogP3.81
Rot. Bonds9

About 4-[2-ethyl-3-[(4-nitroimidazol-1-yl)methyl]anilino]-6,7-dimethoxyquinoline-3-carboxamide

4-[2-ethyl-3-[(4-nitroimidazol-1-yl)methyl]anilino]-6,7-dimethoxyquinoline-3-carboxamide (PubChem CID 11655876) has the molecular formula C24H24N6O5 and a molecular weight of 476.49 g/mol. Its IUPAC name is 4-[2-ethyl-3-[(4-nitroimidazol-1-yl)methyl]anilino]-6,7-dimethoxyquinoline-3-carboxamide.

Molecular Properties

Compound Name4-[2-ethyl-3-[(4-nitroimidazol-1-yl)methyl]anilino]-6,7-dimethoxyquinoline-3-carboxamide
PubChem CID11655876
Molecular FormulaC24H24N6O5
Molecular Weight476.49 g/mol
Exact Mass476.18
IUPAC Name4-[2-ethyl-3-[(4-nitroimidazol-1-yl)methyl]anilino]-6,7-dimethoxyquinoline-3-carboxamide
SMILESCCc1c(Cn2cnc([N+](=O)[O-])c2)cccc1Nc1c(C(N)=O)cnc2cc(OC)c(OC)cc12
InChIInChI=1S/C24H24N6O5/c1-4-15-14(11-29-12-22(27-13-29)30(32)33)6-5-7-18(15)28-23-16-8-20(34-2)21(35-3)9-19(16)26-10-17(23)24(25)31/h5-10,12-13H,4,11H2,1-3H3,(H2,25,31)(H,26,28)
InChIKeyWMAQPRRECVFJNN-UHFFFAOYSA-N
XLogP3.81
TPSA147.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 4-[2-ethyl-3-[(4-nitroimidazol-1-yl)methyl]anilino]-6,7-dimethoxyquinoline-3-carboxamide?
The IUPAC name of 4-[2-ethyl-3-[(4-nitroimidazol-1-yl)methyl]anilino]-6,7-dimethoxyquinoline-3-carboxamide (CID 11655876) is 4-[2-ethyl-3-[(4-nitroimidazol-1-yl)methyl]anilino]-6,7-dimethoxyquinoline-3-carboxamide.
What is the SMILES notation for 4-[2-ethyl-3-[(4-nitroimidazol-1-yl)methyl]anilino]-6,7-dimethoxyquinoline-3-carboxamide?
The canonical SMILES for 4-[2-ethyl-3-[(4-nitroimidazol-1-yl)methyl]anilino]-6,7-dimethoxyquinoline-3-carboxamide is CCc1c(Cn2cnc([N+](=O)[O-])c2)cccc1Nc1c(C(N)=O)cnc2cc(OC)c(OC)cc12.
What is the InChIKey of 4-[2-ethyl-3-[(4-nitroimidazol-1-yl)methyl]anilino]-6,7-dimethoxyquinoline-3-carboxamide?
The InChIKey is WMAQPRRECVFJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O5/c1-4-15-14(11-29-12-22(27-13-29)30(32)33)6-5-7-18(15)28-23-16-8-20(34-2)21(35-3)9-19(16)26-10-17(23)24(25)31/h5-10,12-13H,4,11H2,1-3H3,(H2,25,31)(H,26,28).
What are the key properties of 4-[2-ethyl-3-[(4-nitroimidazol-1-yl)methyl]anilino]-6,7-dimethoxyquinoline-3-carboxamide?
4-[2-ethyl-3-[(4-nitroimidazol-1-yl)methyl]anilino]-6,7-dimethoxyquinoline-3-carboxamide has a molecular weight of 476.49 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-3-[(4-nitroimidazol-1-yl)methyl]anilino]-6,7-dimethoxyquinoline-3-carboxamide is sourced from PubChem (CID 11655876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).