ethyl 1-[2-(3,4-dimethoxyanilino)quinoline-4-carbonyl]piperidine-3-carboxylate

C26H29N3O5 — CID 3241424

IUPACethyl 1-[2-(3,4-dimethoxyanilino)quinoline-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(Nc3ccc(OC)c(OC)c3)nc3ccccc23)C1
InChIInChI=1S/C26H29N3O5/c1-4-34-26(31)17-8-7-13-29(16-17)25(30)20-15-24(28-21-10-6-5-9-19(20)21)27-18-11-12-22(32-2)23(14-18)33-3/h5-6,9-12,14-15,17H,4,7-8,13,16H2,1-3H3,(H,27,28)
InChIKeyMAQHNJPNBXBTGZ-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.41
Rot. Bonds7

About ethyl 1-[2-(3,4-dimethoxyanilino)quinoline-4-carbonyl]piperidine-3-carboxylate

ethyl 1-[2-(3,4-dimethoxyanilino)quinoline-4-carbonyl]piperidine-3-carboxylate (PubChem CID 3241424) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is ethyl 1-[2-(3,4-dimethoxyanilino)quinoline-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3,4-dimethoxyanilino)quinoline-4-carbonyl]piperidine-3-carboxylate
PubChem CID3241424
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Nameethyl 1-[2-(3,4-dimethoxyanilino)quinoline-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(Nc3ccc(OC)c(OC)c3)nc3ccccc23)C1
InChIInChI=1S/C26H29N3O5/c1-4-34-26(31)17-8-7-13-29(16-17)25(30)20-15-24(28-21-10-6-5-9-19(20)21)27-18-11-12-22(32-2)23(14-18)33-3/h5-6,9-12,14-15,17H,4,7-8,13,16H2,1-3H3,(H,27,28)
InChIKeyMAQHNJPNBXBTGZ-UHFFFAOYSA-N
XLogP4.41
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3,4-dimethoxyanilino)quinoline-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(3,4-dimethoxyanilino)quinoline-4-carbonyl]piperidine-3-carboxylate (CID 3241424) is ethyl 1-[2-(3,4-dimethoxyanilino)quinoline-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3,4-dimethoxyanilino)quinoline-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(3,4-dimethoxyanilino)quinoline-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cc(Nc3ccc(OC)c(OC)c3)nc3ccccc23)C1.
What is the InChIKey of ethyl 1-[2-(3,4-dimethoxyanilino)quinoline-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is MAQHNJPNBXBTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-4-34-26(31)17-8-7-13-29(16-17)25(30)20-15-24(28-21-10-6-5-9-19(20)21)27-18-11-12-22(32-2)23(14-18)33-3/h5-6,9-12,14-15,17H,4,7-8,13,16H2,1-3H3,(H,27,28).
What are the key properties of ethyl 1-[2-(3,4-dimethoxyanilino)quinoline-4-carbonyl]piperidine-3-carboxylate?
ethyl 1-[2-(3,4-dimethoxyanilino)quinoline-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 463.53 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3,4-dimethoxyanilino)quinoline-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 3241424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).