methyl 5-methyl-3-(methylamino)-2-[[6-(5-methylpyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate

C21H32N4O3 — CID 162735104

IUPACmethyl 5-methyl-3-(methylamino)-2-[[6-(5-methylpyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCNC1CC(C)N(C(=O)OC)C1COC1CCC2(c3ncc(C)cn3)CC2C1
InChIInChI=1S/C21H32N4O3/c1-13-10-23-19(24-11-13)21-6-5-16(8-15(21)9-21)28-12-18-17(22-3)7-14(2)25(18)20(26)27-4/h10-11,14-18,22H,5-9,12H2,1-4H3
InChIKeyMNOAXHRLYGCTLS-UHFFFAOYSA-N
MW388.51 g/mol
LogP2.43
Rot. Bonds5

About methyl 5-methyl-3-(methylamino)-2-[[6-(5-methylpyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate

methyl 5-methyl-3-(methylamino)-2-[[6-(5-methylpyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 162735104) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is methyl 5-methyl-3-(methylamino)-2-[[6-(5-methylpyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-3-(methylamino)-2-[[6-(5-methylpyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID162735104
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Namemethyl 5-methyl-3-(methylamino)-2-[[6-(5-methylpyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCNC1CC(C)N(C(=O)OC)C1COC1CCC2(c3ncc(C)cn3)CC2C1
InChIInChI=1S/C21H32N4O3/c1-13-10-23-19(24-11-13)21-6-5-16(8-15(21)9-21)28-12-18-17(22-3)7-14(2)25(18)20(26)27-4/h10-11,14-18,22H,5-9,12H2,1-4H3
InChIKeyMNOAXHRLYGCTLS-UHFFFAOYSA-N
XLogP2.43
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-3-(methylamino)-2-[[6-(5-methylpyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl 5-methyl-3-(methylamino)-2-[[6-(5-methylpyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate (CID 162735104) is methyl 5-methyl-3-(methylamino)-2-[[6-(5-methylpyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 5-methyl-3-(methylamino)-2-[[6-(5-methylpyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 5-methyl-3-(methylamino)-2-[[6-(5-methylpyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate is CNC1CC(C)N(C(=O)OC)C1COC1CCC2(c3ncc(C)cn3)CC2C1.
What is the InChIKey of methyl 5-methyl-3-(methylamino)-2-[[6-(5-methylpyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is MNOAXHRLYGCTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-13-10-23-19(24-11-13)21-6-5-16(8-15(21)9-21)28-12-18-17(22-3)7-14(2)25(18)20(26)27-4/h10-11,14-18,22H,5-9,12H2,1-4H3.
What are the key properties of methyl 5-methyl-3-(methylamino)-2-[[6-(5-methylpyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate?
methyl 5-methyl-3-(methylamino)-2-[[6-(5-methylpyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-3-(methylamino)-2-[[6-(5-methylpyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162735104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).