methyl 4-[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]quinoline-6-carboxylate

C17H18N2O2 — CID 155961103

IUPACmethyl 4-[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2nccc(N3C[C@H]4CC[C@H]4C3)c2c1
InChIInChI=1S/C17H18N2O2/c1-21-17(20)11-4-5-15-14(8-11)16(6-7-18-15)19-9-12-2-3-13(12)10-19/h4-8,12-13H,2-3,9-10H2,1H3/t12-,13+
InChIKeyVDNKJDHODAAZTP-BETUJISGSA-N
MW282.34 g/mol
LogP2.87
Rot. Bonds2

About methyl 4-[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]quinoline-6-carboxylate

methyl 4-[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]quinoline-6-carboxylate (PubChem CID 155961103) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 4-[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]quinoline-6-carboxylate
PubChem CID155961103
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Namemethyl 4-[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2nccc(N3C[C@H]4CC[C@H]4C3)c2c1
InChIInChI=1S/C17H18N2O2/c1-21-17(20)11-4-5-15-14(8-11)16(6-7-18-15)19-9-12-2-3-13(12)10-19/h4-8,12-13H,2-3,9-10H2,1H3/t12-,13+
InChIKeyVDNKJDHODAAZTP-BETUJISGSA-N
XLogP2.87
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]quinoline-6-carboxylate?
The IUPAC name of methyl 4-[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]quinoline-6-carboxylate (CID 155961103) is methyl 4-[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]quinoline-6-carboxylate.
What is the SMILES notation for methyl 4-[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]quinoline-6-carboxylate?
The canonical SMILES for methyl 4-[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]quinoline-6-carboxylate is COC(=O)c1ccc2nccc(N3C[C@H]4CC[C@H]4C3)c2c1.
What is the InChIKey of methyl 4-[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]quinoline-6-carboxylate?
The InChIKey is VDNKJDHODAAZTP-BETUJISGSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-21-17(20)11-4-5-15-14(8-11)16(6-7-18-15)19-9-12-2-3-13(12)10-19/h4-8,12-13H,2-3,9-10H2,1H3/t12-,13+.
What are the key properties of methyl 4-[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]quinoline-6-carboxylate?
methyl 4-[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]quinoline-6-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R,5S)-3-azabicyclo[3.2.0]heptan-3-yl]quinoline-6-carboxylate is sourced from PubChem (CID 155961103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).