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

C19H20N2O3 — CID 10980261

IUPACmethyl (1S,19R)-19-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,11-pentaene-10-carboxylate
SMILESCOC(=O)C1=C2Nc3ccccc3[C@@]23CCN2CCCC(=C1)[C@]23O
InChIInChI=1S/C19H20N2O3/c1-24-17(22)13-11-12-5-4-9-21-10-8-18(19(12,21)23)14-6-2-3-7-15(14)20-16(13)18/h2-3,6-7,11,20,23H,4-5,8-10H2,1H3/t18-,19+/m0/s1
InChIKeyFVYURCNSFLCUDC-RBUKOAKNSA-N
MW324.38 g/mol
LogP1.91
Rot. Bonds1

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

methyl (1S,19R)-19-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,11-pentaene-10-carboxylate (PubChem CID 10980261) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is methyl (1S,19R)-19-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,11-pentaene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1S,19R)-19-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,11-pentaene-10-carboxylate
PubChem CID10980261
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Namemethyl (1S,19R)-19-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,11-pentaene-10-carboxylate
SMILESCOC(=O)C1=C2Nc3ccccc3[C@@]23CCN2CCCC(=C1)[C@]23O
InChIInChI=1S/C19H20N2O3/c1-24-17(22)13-11-12-5-4-9-21-10-8-18(19(12,21)23)14-6-2-3-7-15(14)20-16(13)18/h2-3,6-7,11,20,23H,4-5,8-10H2,1H3/t18-,19+/m0/s1
InChIKeyFVYURCNSFLCUDC-RBUKOAKNSA-N
XLogP1.91
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl (12R,19R)-12-acetyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 11484957
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 (1R,12S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate;hydroiodide
CID 51051768
methyl (12S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 139291855
methyl (1R,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 1403409
methyl spiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,1'-cyclopropane]-10-carboxylate
CID 162866045
methyl (1R,11R,17R)-spiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,1'-cyclopropane]-10-carboxylate
CID 162866047
methyl (1R,12R,19R)-12-[(1S)-1-hydroxyethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 162847858
methyl (1R,11R,12S,17S)-12-ethyl-12-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 10860758
methyl (1R,12R,16R,17R,22R)-17-hydroxy-15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-10-carboxylate
CID 132566485
methyl (1R,12S,14S,19S)-14-ethyl-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
CID 10712986
methyl (1R,5S,6R,8R,9S,10S)-8-ethyl-8-hydroxy-4,13-diazahexacyclo[10.7.0.01,5.04,9.06,10.014,19]nonadeca-11,14,16,18-tetraene-11-carboxylate
CID 98507674

Frequently Asked Questions

What is the IUPAC name of methyl (1S,19R)-19-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,11-pentaene-10-carboxylate?
The IUPAC name of methyl (1S,19R)-19-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,11-pentaene-10-carboxylate (CID 10980261) is methyl (1S,19R)-19-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,11-pentaene-10-carboxylate.
What is the SMILES notation for methyl (1S,19R)-19-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,11-pentaene-10-carboxylate?
The canonical SMILES for methyl (1S,19R)-19-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,11-pentaene-10-carboxylate is COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2CCCC(=C1)[C@]23O.
What is the InChIKey of methyl (1S,19R)-19-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,11-pentaene-10-carboxylate?
The InChIKey is FVYURCNSFLCUDC-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-24-17(22)13-11-12-5-4-9-21-10-8-18(19(12,21)23)14-6-2-3-7-15(14)20-16(13)18/h2-3,6-7,11,20,23H,4-5,8-10H2,1H3/t18-,19+/m0/s1.
What are the key properties of methyl (1S,19R)-19-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,11-pentaene-10-carboxylate?
methyl (1S,19R)-19-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,11-pentaene-10-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 1.91, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,19R)-19-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,11-pentaene-10-carboxylate is sourced from PubChem (CID 10980261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).