4-(2,3-dichloroanilino)-7-ethoxy-6-(4-propan-2-ylpiperazin-1-yl)quinoline-3-carboxamide

C25H29Cl2N5O2 — CID 44571192

IUPAC4-(2,3-dichloroanilino)-7-ethoxy-6-(4-propan-2-ylpiperazin-1-yl)quinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C(C)C)CC1
InChIInChI=1S/C25H29Cl2N5O2/c1-4-34-22-13-20-16(12-21(22)32-10-8-31(9-11-32)15(2)3)24(17(14-29-20)25(28)33)30-19-7-5-6-18(26)23(19)27/h5-7,12-15H,4,8-11H2,1-3H3,(H2,28,33)(H,29,30)
InChIKeyOBHBVEPTCAFAQQ-UHFFFAOYSA-N
MW502.45 g/mol
LogP5.31
Rot. Bonds7

About 4-(2,3-dichloroanilino)-7-ethoxy-6-(4-propan-2-ylpiperazin-1-yl)quinoline-3-carboxamide

4-(2,3-dichloroanilino)-7-ethoxy-6-(4-propan-2-ylpiperazin-1-yl)quinoline-3-carboxamide (PubChem CID 44571192) has the molecular formula C25H29Cl2N5O2 and a molecular weight of 502.45 g/mol. Its IUPAC name is 4-(2,3-dichloroanilino)-7-ethoxy-6-(4-propan-2-ylpiperazin-1-yl)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-(2,3-dichloroanilino)-7-ethoxy-6-(4-propan-2-ylpiperazin-1-yl)quinoline-3-carboxamide
PubChem CID44571192
Molecular FormulaC25H29Cl2N5O2
Molecular Weight502.45 g/mol
Exact Mass501.17
IUPAC Name4-(2,3-dichloroanilino)-7-ethoxy-6-(4-propan-2-ylpiperazin-1-yl)quinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C(C)C)CC1
InChIInChI=1S/C25H29Cl2N5O2/c1-4-34-22-13-20-16(12-21(22)32-10-8-31(9-11-32)15(2)3)24(17(14-29-20)25(28)33)30-19-7-5-6-18(26)23(19)27/h5-7,12-15H,4,8-11H2,1-3H3,(H2,28,33)(H,29,30)
InChIKeyOBHBVEPTCAFAQQ-UHFFFAOYSA-N
XLogP5.31
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.45
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichloroanilino)-7-ethoxy-6-(4-propan-2-ylpiperazin-1-yl)quinoline-3-carboxamide?
The IUPAC name of 4-(2,3-dichloroanilino)-7-ethoxy-6-(4-propan-2-ylpiperazin-1-yl)quinoline-3-carboxamide (CID 44571192) is 4-(2,3-dichloroanilino)-7-ethoxy-6-(4-propan-2-ylpiperazin-1-yl)quinoline-3-carboxamide.
What is the SMILES notation for 4-(2,3-dichloroanilino)-7-ethoxy-6-(4-propan-2-ylpiperazin-1-yl)quinoline-3-carboxamide?
The canonical SMILES for 4-(2,3-dichloroanilino)-7-ethoxy-6-(4-propan-2-ylpiperazin-1-yl)quinoline-3-carboxamide is CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C(C)C)CC1.
What is the InChIKey of 4-(2,3-dichloroanilino)-7-ethoxy-6-(4-propan-2-ylpiperazin-1-yl)quinoline-3-carboxamide?
The InChIKey is OBHBVEPTCAFAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N5O2/c1-4-34-22-13-20-16(12-21(22)32-10-8-31(9-11-32)15(2)3)24(17(14-29-20)25(28)33)30-19-7-5-6-18(26)23(19)27/h5-7,12-15H,4,8-11H2,1-3H3,(H2,28,33)(H,29,30).
What are the key properties of 4-(2,3-dichloroanilino)-7-ethoxy-6-(4-propan-2-ylpiperazin-1-yl)quinoline-3-carboxamide?
4-(2,3-dichloroanilino)-7-ethoxy-6-(4-propan-2-ylpiperazin-1-yl)quinoline-3-carboxamide has a molecular weight of 502.45 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichloroanilino)-7-ethoxy-6-(4-propan-2-ylpiperazin-1-yl)quinoline-3-carboxamide is sourced from PubChem (CID 44571192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).