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

C25H35N3O3 — CID 118263861

IUPACethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2cc(C)ccc2nc1N1CCC(NC2CCCCC2)C(CO)C1
InChIInChI=1S/C25H35N3O3/c1-3-31-25(30)21-14-18-13-17(2)9-10-22(18)27-24(21)28-12-11-23(19(15-28)16-29)26-20-7-5-4-6-8-20/h9-10,13-14,19-20,23,26,29H,3-8,11-12,15-16H2,1-2H3
InChIKeyLERBXDXPVAPRFF-UHFFFAOYSA-N
MW425.57 g/mol
LogP3.83
Rot. Bonds6

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

ethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboxylate (PubChem CID 118263861) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is ethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboxylate
PubChem CID118263861
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Nameethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2cc(C)ccc2nc1N1CCC(NC2CCCCC2)C(CO)C1
InChIInChI=1S/C25H35N3O3/c1-3-31-25(30)21-14-18-13-17(2)9-10-22(18)27-24(21)28-12-11-23(19(15-28)16-29)26-20-7-5-4-6-8-20/h9-10,13-14,19-20,23,26,29H,3-8,11-12,15-16H2,1-2H3
InChIKeyLERBXDXPVAPRFF-UHFFFAOYSA-N
XLogP3.83
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboxylate (CID 118263861) is ethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboxylate is CCOC(=O)c1cc2cc(C)ccc2nc1N1CCC(NC2CCCCC2)C(CO)C1.
What is the InChIKey of ethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboxylate?
The InChIKey is LERBXDXPVAPRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-3-31-25(30)21-14-18-13-17(2)9-10-22(18)27-24(21)28-12-11-23(19(15-28)16-29)26-20-7-5-4-6-8-20/h9-10,13-14,19-20,23,26,29H,3-8,11-12,15-16H2,1-2H3.
What are the key properties of ethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboxylate?
ethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboxylate has a molecular weight of 425.57 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboxylate is sourced from PubChem (CID 118263861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).