4-(3-ethoxyanilino)-8-methyl-6-(1-methylindazol-6-yl)quinoline-3-carboxamide

C27H25N5O2 — CID 91970481

IUPAC4-(3-ethoxyanilino)-8-methyl-6-(1-methylindazol-6-yl)quinoline-3-carboxamide
SMILESCCOc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(-c4ccc5cnn(C)c5c4)cc23)c1
InChIInChI=1S/C27H25N5O2/c1-4-34-21-7-5-6-20(13-21)31-26-22-11-19(10-16(2)25(22)29-15-23(26)27(28)33)17-8-9-18-14-30-32(3)24(18)12-17/h5-15H,4H2,1-3H3,(H2,28,33)(H,29,31)
InChIKeyOFLMSLMPAOSDER-UHFFFAOYSA-N
MW451.53 g/mol
LogP5.34
Rot. Bonds6

About 4-(3-ethoxyanilino)-8-methyl-6-(1-methylindazol-6-yl)quinoline-3-carboxamide

4-(3-ethoxyanilino)-8-methyl-6-(1-methylindazol-6-yl)quinoline-3-carboxamide (PubChem CID 91970481) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 4-(3-ethoxyanilino)-8-methyl-6-(1-methylindazol-6-yl)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-(3-ethoxyanilino)-8-methyl-6-(1-methylindazol-6-yl)quinoline-3-carboxamide
PubChem CID91970481
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC Name4-(3-ethoxyanilino)-8-methyl-6-(1-methylindazol-6-yl)quinoline-3-carboxamide
SMILESCCOc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(-c4ccc5cnn(C)c5c4)cc23)c1
InChIInChI=1S/C27H25N5O2/c1-4-34-21-7-5-6-20(13-21)31-26-22-11-19(10-16(2)25(22)29-15-23(26)27(28)33)17-8-9-18-14-30-32(3)24(18)12-17/h5-15H,4H2,1-3H3,(H2,28,33)(H,29,31)
InChIKeyOFLMSLMPAOSDER-UHFFFAOYSA-N
XLogP5.34
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxyanilino)-8-methyl-6-(1-methylindazol-6-yl)quinoline-3-carboxamide?
The IUPAC name of 4-(3-ethoxyanilino)-8-methyl-6-(1-methylindazol-6-yl)quinoline-3-carboxamide (CID 91970481) is 4-(3-ethoxyanilino)-8-methyl-6-(1-methylindazol-6-yl)quinoline-3-carboxamide.
What is the SMILES notation for 4-(3-ethoxyanilino)-8-methyl-6-(1-methylindazol-6-yl)quinoline-3-carboxamide?
The canonical SMILES for 4-(3-ethoxyanilino)-8-methyl-6-(1-methylindazol-6-yl)quinoline-3-carboxamide is CCOc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(-c4ccc5cnn(C)c5c4)cc23)c1.
What is the InChIKey of 4-(3-ethoxyanilino)-8-methyl-6-(1-methylindazol-6-yl)quinoline-3-carboxamide?
The InChIKey is OFLMSLMPAOSDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-4-34-21-7-5-6-20(13-21)31-26-22-11-19(10-16(2)25(22)29-15-23(26)27(28)33)17-8-9-18-14-30-32(3)24(18)12-17/h5-15H,4H2,1-3H3,(H2,28,33)(H,29,31).
What are the key properties of 4-(3-ethoxyanilino)-8-methyl-6-(1-methylindazol-6-yl)quinoline-3-carboxamide?
4-(3-ethoxyanilino)-8-methyl-6-(1-methylindazol-6-yl)quinoline-3-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxyanilino)-8-methyl-6-(1-methylindazol-6-yl)quinoline-3-carboxamide is sourced from PubChem (CID 91970481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).