ethyl 3-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-7-methylquinoxaline-2-carboxylate

C24H34N4O3 — CID 118263945

IUPACethyl 3-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-7-methylquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(C)ccc2nc1N1CCC(NC2CCCCC2)C(CO)C1
InChIInChI=1S/C24H34N4O3/c1-3-31-24(30)22-23(27-20-10-9-16(2)13-21(20)26-22)28-12-11-19(17(14-28)15-29)25-18-7-5-4-6-8-18/h9-10,13,17-19,25,29H,3-8,11-12,14-15H2,1-2H3
InChIKeyVEORGNPABCPNLK-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.22
Rot. Bonds6

About ethyl 3-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-7-methylquinoxaline-2-carboxylate

ethyl 3-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-7-methylquinoxaline-2-carboxylate (PubChem CID 118263945) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is ethyl 3-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-7-methylquinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-7-methylquinoxaline-2-carboxylate
PubChem CID118263945
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Nameethyl 3-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-7-methylquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(C)ccc2nc1N1CCC(NC2CCCCC2)C(CO)C1
InChIInChI=1S/C24H34N4O3/c1-3-31-24(30)22-23(27-20-10-9-16(2)13-21(20)26-22)28-12-11-19(17(14-28)15-29)25-18-7-5-4-6-8-18/h9-10,13,17-19,25,29H,3-8,11-12,14-15H2,1-2H3
InChIKeyVEORGNPABCPNLK-UHFFFAOYSA-N
XLogP3.22
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-7-methylquinoxaline-2-carboxylate?
The IUPAC name of ethyl 3-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-7-methylquinoxaline-2-carboxylate (CID 118263945) is ethyl 3-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-7-methylquinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 3-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-7-methylquinoxaline-2-carboxylate?
The canonical SMILES for ethyl 3-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-7-methylquinoxaline-2-carboxylate is CCOC(=O)c1nc2cc(C)ccc2nc1N1CCC(NC2CCCCC2)C(CO)C1.
What is the InChIKey of ethyl 3-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-7-methylquinoxaline-2-carboxylate?
The InChIKey is VEORGNPABCPNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-3-31-24(30)22-23(27-20-10-9-16(2)13-21(20)26-22)28-12-11-19(17(14-28)15-29)25-18-7-5-4-6-8-18/h9-10,13,17-19,25,29H,3-8,11-12,14-15H2,1-2H3.
What are the key properties of ethyl 3-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-7-methylquinoxaline-2-carboxylate?
ethyl 3-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-7-methylquinoxaline-2-carboxylate has a molecular weight of 426.56 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-7-methylquinoxaline-2-carboxylate is sourced from PubChem (CID 118263945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).