methyl (1R,9S,12R,19R)-11-hydroxy-17-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,10-tetraene-10-carboxylate

C19H20N2O4 — CID 54685127

IUPACmethyl (1R,9S,12R,19R)-11-hydroxy-17-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,10-tetraene-10-carboxylate
SMILESCOC(=O)C1=C(O)[C@@H]2CCCN3C(=O)C[C@]4(c5ccccc5N[C@H]14)[C@@H]23
InChIInChI=1S/C19H20N2O4/c1-25-18(24)14-15(23)10-5-4-8-21-13(22)9-19(17(10)21)11-6-2-3-7-12(11)20-16(14)19/h2-3,6-7,10,16-17,20,23H,4-5,8-9H2,1H3/t10-,16+,17+,19+/m0/s1
InChIKeyIYKDJSKROFMSDE-LBKLHDDRSA-N
MW340.38 g/mol
LogP1.73
Rot. Bonds1

About methyl (1R,9S,12R,19R)-11-hydroxy-17-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,10-tetraene-10-carboxylate

methyl (1R,9S,12R,19R)-11-hydroxy-17-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,10-tetraene-10-carboxylate (PubChem CID 54685127) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is methyl (1R,9S,12R,19R)-11-hydroxy-17-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,10-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9S,12R,19R)-11-hydroxy-17-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,10-tetraene-10-carboxylate
PubChem CID54685127
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Namemethyl (1R,9S,12R,19R)-11-hydroxy-17-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,10-tetraene-10-carboxylate
SMILESCOC(=O)C1=C(O)[C@@H]2CCCN3C(=O)C[C@]4(c5ccccc5N[C@H]14)[C@@H]23
InChIInChI=1S/C19H20N2O4/c1-25-18(24)14-15(23)10-5-4-8-21-13(22)9-19(17(10)21)11-6-2-3-7-12(11)20-16(14)19/h2-3,6-7,10,16-17,20,23H,4-5,8-9H2,1H3/t10-,16+,17+,19+/m0/s1
InChIKeyIYKDJSKROFMSDE-LBKLHDDRSA-N
XLogP1.73
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (1R,9S,12R,19R)-11-hydroxy-17-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,10-tetraene-10-carboxylate with MolForge

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Related Compounds

ethyl (6aR,11bS)-3-acetyl-5-hydroxy-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 101116718
methyl (1R,12S,19S)-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 15450073
methyl (1S,9R,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,10-tetraene-10-carboxylate
CID 15885170
(1R,9R,12S,14S,19R)-14-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-17-one
CID 23258257
methyl (3aS,4S)-2'-oxospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-indole]-1'-carboxylate
CID 135031745
methyl 11-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 5150009
1-(4-acetyl-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinolin-4-yl)ethanone
CID 164667773
methyl (1S,8S)-1-phenyl-5,6,7,8-tetrahydro-1H-pyrrolizine-3-carboxylate
CID 138982136
methyl (1S,2R,8S)-2'-oxospiro[1,3,5,6,7,8-hexahydropyrrolizine-2,3'-1H-indole]-1-carboxylate
CID 42506772
methyl 12-acetyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 75249768
methyl 2-[[(2S,3S,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate
CID 83283948
methyl 4,4-dimethyl-2-oxo-1,3-dihydroquinoline-8-carboxylate
CID 68501471

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9S,12R,19R)-11-hydroxy-17-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,10-tetraene-10-carboxylate?
The IUPAC name of methyl (1R,9S,12R,19R)-11-hydroxy-17-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,10-tetraene-10-carboxylate (CID 54685127) is methyl (1R,9S,12R,19R)-11-hydroxy-17-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,10-tetraene-10-carboxylate.
What is the SMILES notation for methyl (1R,9S,12R,19R)-11-hydroxy-17-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,10-tetraene-10-carboxylate?
The canonical SMILES for methyl (1R,9S,12R,19R)-11-hydroxy-17-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,10-tetraene-10-carboxylate is COC(=O)C1=C(O)[C@@H]2CCCN3C(=O)C[C@]4(c5ccccc5N[C@H]14)[C@@H]23.
What is the InChIKey of methyl (1R,9S,12R,19R)-11-hydroxy-17-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,10-tetraene-10-carboxylate?
The InChIKey is IYKDJSKROFMSDE-LBKLHDDRSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-25-18(24)14-15(23)10-5-4-8-21-13(22)9-19(17(10)21)11-6-2-3-7-12(11)20-16(14)19/h2-3,6-7,10,16-17,20,23H,4-5,8-9H2,1H3/t10-,16+,17+,19+/m0/s1.
What are the key properties of methyl (1R,9S,12R,19R)-11-hydroxy-17-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,10-tetraene-10-carboxylate?
methyl (1R,9S,12R,19R)-11-hydroxy-17-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,10-tetraene-10-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 1.73, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9S,12R,19R)-11-hydroxy-17-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,10-tetraene-10-carboxylate is sourced from PubChem (CID 54685127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).