3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;oxalic acid

C32H36N4O7 — CID 44535159

IUPAC3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;oxalic acid
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5cccc6c5n(c4=O)CCC6)CC3)c2c1.O=C(O)C(=O)O
InChIInChI=1S/C30H34N4O3.C2H2O4/c1-37-24-7-8-27-26(17-24)25(9-12-31-27)28(35)19-33-14-10-23(11-15-33)32-18-22-16-21-5-2-4-20-6-3-13-34(29(20)21)30(22)36;3-1(4)2(5)6/h2,4-5,7-9,12,16-17,23,28,32,35H,3,6,10-11,13-15,18-19H2,1H3;(H,3,4)(H,5,6)/t28-;/m0./s1
InChIKeyMAHUPCRHFXVSDW-JCOPYZAKSA-N
MW588.66 g/mol
LogP2.95
Rot. Bonds7

About 3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;oxalic acid

3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;oxalic acid (PubChem CID 44535159) has the molecular formula C32H36N4O7 and a molecular weight of 588.66 g/mol. Its IUPAC name is 3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;oxalic acid.

Molecular Properties

Compound Name3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;oxalic acid
PubChem CID44535159
Molecular FormulaC32H36N4O7
Molecular Weight588.66 g/mol
Exact Mass588.26
IUPAC Name3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;oxalic acid
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5cccc6c5n(c4=O)CCC6)CC3)c2c1.O=C(O)C(=O)O
InChIInChI=1S/C30H34N4O3.C2H2O4/c1-37-24-7-8-27-26(17-24)25(9-12-31-27)28(35)19-33-14-10-23(11-15-33)32-18-22-16-21-5-2-4-20-6-3-13-34(29(20)21)30(22)36;3-1(4)2(5)6/h2,4-5,7-9,12,16-17,23,28,32,35H,3,6,10-11,13-15,18-19H2,1H3;(H,3,4)(H,5,6)/t28-;/m0./s1
InChIKeyMAHUPCRHFXVSDW-JCOPYZAKSA-N
XLogP2.95
TPSA154.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.66
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;oxalic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;oxalic acid?
The IUPAC name of 3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;oxalic acid (CID 44535159) is 3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;oxalic acid.
What is the SMILES notation for 3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;oxalic acid?
The canonical SMILES for 3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;oxalic acid is COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5cccc6c5n(c4=O)CCC6)CC3)c2c1.O=C(O)C(=O)O.
What is the InChIKey of 3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;oxalic acid?
The InChIKey is MAHUPCRHFXVSDW-JCOPYZAKSA-N. The full InChI is InChI=1S/C30H34N4O3.C2H2O4/c1-37-24-7-8-27-26(17-24)25(9-12-31-27)28(35)19-33-14-10-23(11-15-33)32-18-22-16-21-5-2-4-20-6-3-13-34(29(20)21)30(22)36;3-1(4)2(5)6/h2,4-5,7-9,12,16-17,23,28,32,35H,3,6,10-11,13-15,18-19H2,1H3;(H,3,4)(H,5,6)/t28-;/m0./s1.
What are the key properties of 3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;oxalic acid?
3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;oxalic acid has a molecular weight of 588.66 g/mol, XLogP of 2.95, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one;oxalic acid is sourced from PubChem (CID 44535159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).