methyl 2-[[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]methyl]cyclohexane-1-carboxylate

C21H28N4O2 — CID 108778256

IUPACmethyl 2-[[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1CNc1nc2ccccc2nc1N1CCCC1
InChIInChI=1S/C21H28N4O2/c1-27-21(26)16-9-3-2-8-15(16)14-22-19-20(25-12-6-7-13-25)24-18-11-5-4-10-17(18)23-19/h4-5,10-11,15-16H,2-3,6-9,12-14H2,1H3,(H,22,23)
InChIKeyNUNKFGMJRXTDMJ-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.62
Rot. Bonds5

About methyl 2-[[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]methyl]cyclohexane-1-carboxylate

methyl 2-[[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]methyl]cyclohexane-1-carboxylate (PubChem CID 108778256) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is methyl 2-[[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]methyl]cyclohexane-1-carboxylate
PubChem CID108778256
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Namemethyl 2-[[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1CNc1nc2ccccc2nc1N1CCCC1
InChIInChI=1S/C21H28N4O2/c1-27-21(26)16-9-3-2-8-15(16)14-22-19-20(25-12-6-7-13-25)24-18-11-5-4-10-17(18)23-19/h4-5,10-11,15-16H,2-3,6-9,12-14H2,1H3,(H,22,23)
InChIKeyNUNKFGMJRXTDMJ-UHFFFAOYSA-N
XLogP3.62
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-[[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]methyl]cyclohexane-1-carboxylate (CID 108778256) is methyl 2-[[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-[[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-[[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCCCC1CNc1nc2ccccc2nc1N1CCCC1.
What is the InChIKey of methyl 2-[[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is NUNKFGMJRXTDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-27-21(26)16-9-3-2-8-15(16)14-22-19-20(25-12-6-7-13-25)24-18-11-5-4-10-17(18)23-19/h4-5,10-11,15-16H,2-3,6-9,12-14H2,1H3,(H,22,23).
What are the key properties of methyl 2-[[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]methyl]cyclohexane-1-carboxylate?
methyl 2-[[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 368.48 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 108778256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).