ethyl 6-methyl-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxylate

C23H31N3O3 — CID 118263862

IUPACethyl 6-methyl-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cc2cc(C)ccc2nc1N1CCC(NC2CCOCC2)CC1
InChIInChI=1S/C23H31N3O3/c1-3-29-23(27)20-15-17-14-16(2)4-5-21(17)25-22(20)26-10-6-18(7-11-26)24-19-8-12-28-13-9-19/h4-5,14-15,18-19,24H,3,6-13H2,1-2H3
InChIKeyWMTBTNRWXFZIRW-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.46
Rot. Bonds5

About ethyl 6-methyl-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxylate

ethyl 6-methyl-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxylate (PubChem CID 118263862) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is ethyl 6-methyl-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxylate
PubChem CID118263862
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Nameethyl 6-methyl-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cc2cc(C)ccc2nc1N1CCC(NC2CCOCC2)CC1
InChIInChI=1S/C23H31N3O3/c1-3-29-23(27)20-15-17-14-16(2)4-5-21(17)25-22(20)26-10-6-18(7-11-26)24-19-8-12-28-13-9-19/h4-5,14-15,18-19,24H,3,6-13H2,1-2H3
InChIKeyWMTBTNRWXFZIRW-UHFFFAOYSA-N
XLogP3.46
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxylate?
The IUPAC name of ethyl 6-methyl-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxylate (CID 118263862) is ethyl 6-methyl-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxylate is CCOC(=O)c1cc2cc(C)ccc2nc1N1CCC(NC2CCOCC2)CC1.
What is the InChIKey of ethyl 6-methyl-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxylate?
The InChIKey is WMTBTNRWXFZIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-3-29-23(27)20-15-17-14-16(2)4-5-21(17)25-22(20)26-10-6-18(7-11-26)24-19-8-12-28-13-9-19/h4-5,14-15,18-19,24H,3,6-13H2,1-2H3.
What are the key properties of ethyl 6-methyl-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxylate?
ethyl 6-methyl-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-[4-(oxan-4-ylamino)piperidin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 118263862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).