ethyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboxylate

C25H35N3O3 — CID 118263856

IUPACethyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2cc(C)ccc2nc1N1CCC(NC2CCCCC2)C(OC)C1
InChIInChI=1S/C25H35N3O3/c1-4-31-25(29)20-15-18-14-17(2)10-11-21(18)27-24(20)28-13-12-22(23(16-28)30-3)26-19-8-6-5-7-9-19/h10-11,14-15,19,22-23,26H,4-9,12-13,16H2,1-3H3
InChIKeyXOMGZAJHWYITRT-UHFFFAOYSA-N
MW425.57 g/mol
LogP4.24
Rot. Bonds6

About ethyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboxylate

ethyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboxylate (PubChem CID 118263856) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is ethyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboxylate
PubChem CID118263856
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Nameethyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2cc(C)ccc2nc1N1CCC(NC2CCCCC2)C(OC)C1
InChIInChI=1S/C25H35N3O3/c1-4-31-25(29)20-15-18-14-17(2)10-11-21(18)27-24(20)28-13-12-22(23(16-28)30-3)26-19-8-6-5-7-9-19/h10-11,14-15,19,22-23,26H,4-9,12-13,16H2,1-3H3
InChIKeyXOMGZAJHWYITRT-UHFFFAOYSA-N
XLogP4.24
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboxylate (CID 118263856) is ethyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboxylate is CCOC(=O)c1cc2cc(C)ccc2nc1N1CCC(NC2CCCCC2)C(OC)C1.
What is the InChIKey of ethyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboxylate?
The InChIKey is XOMGZAJHWYITRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-4-31-25(29)20-15-18-14-17(2)10-11-21(18)27-24(20)28-13-12-22(23(16-28)30-3)26-19-8-6-5-7-9-19/h10-11,14-15,19,22-23,26H,4-9,12-13,16H2,1-3H3.
What are the key properties of ethyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboxylate?
ethyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboxylate has a molecular weight of 425.57 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(cyclohexylamino)-3-methoxypiperidin-1-yl]-6-methylquinoline-3-carboxylate is sourced from PubChem (CID 118263856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).