methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-2-carboxylate

C21H27N3O4 — CID 46941938

IUPACmethyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-2-carboxylate
SMILESCOC(=O)c1cc(N2CCC(NC(=O)OC(C)(C)C)CC2)c2ccccc2n1
InChIInChI=1S/C21H27N3O4/c1-21(2,3)28-20(26)22-14-9-11-24(12-10-14)18-13-17(19(25)27-4)23-16-8-6-5-7-15(16)18/h5-8,13-14H,9-12H2,1-4H3,(H,22,26)
InChIKeyYFSVMIBAFAHELH-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.51
Rot. Bonds3

About methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-2-carboxylate

methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-2-carboxylate (PubChem CID 46941938) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-2-carboxylate
PubChem CID46941938
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Namemethyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-2-carboxylate
SMILESCOC(=O)c1cc(N2CCC(NC(=O)OC(C)(C)C)CC2)c2ccccc2n1
InChIInChI=1S/C21H27N3O4/c1-21(2,3)28-20(26)22-14-9-11-24(12-10-14)18-13-17(19(25)27-4)23-16-8-6-5-7-15(16)18/h5-8,13-14H,9-12H2,1-4H3,(H,22,26)
InChIKeyYFSVMIBAFAHELH-UHFFFAOYSA-N
XLogP3.51
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-2-carboxylate?
The IUPAC name of methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-2-carboxylate (CID 46941938) is methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-2-carboxylate.
What is the SMILES notation for methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-2-carboxylate?
The canonical SMILES for methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-2-carboxylate is COC(=O)c1cc(N2CCC(NC(=O)OC(C)(C)C)CC2)c2ccccc2n1.
What is the InChIKey of methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-2-carboxylate?
The InChIKey is YFSVMIBAFAHELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-21(2,3)28-20(26)22-14-9-11-24(12-10-14)18-13-17(19(25)27-4)23-16-8-6-5-7-15(16)18/h5-8,13-14H,9-12H2,1-4H3,(H,22,26).
What are the key properties of methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-2-carboxylate?
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-2-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinoline-2-carboxylate is sourced from PubChem (CID 46941938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).