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

C21H24N2O3 — CID 98507674

IUPACmethyl (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
SMILESCC[C@@]1(O)C[C@@H]2[C@H]3C(C(=O)OC)=C4Nc5ccccc5[C@@]45CCN([C@@H]31)[C@@H]25
InChIInChI=1S/C21H24N2O3/c1-3-20(25)10-11-14-15(19(24)26-2)16-21(8-9-23(17(11)21)18(14)20)12-6-4-5-7-13(12)22-16/h4-7,11,14,17-18,22,25H,3,8-10H2,1-2H3/t11-,14+,17+,18+,20-,21+/m1/s1
InChIKeySLUFFIKFMLYKDM-PNAUXYAASA-N
MW352.43 g/mol
LogP2.02
Rot. Bonds2

About 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

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 (PubChem CID 98507674) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID98507674
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Namemethyl (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
SMILESCC[C@@]1(O)C[C@@H]2[C@H]3C(C(=O)OC)=C4Nc5ccccc5[C@@]45CCN([C@@H]31)[C@@H]25
InChIInChI=1S/C21H24N2O3/c1-3-20(25)10-11-14-15(19(24)26-2)16-21(8-9-23(17(11)21)18(14)20)12-6-4-5-7-13(12)22-16/h4-7,11,14,17-18,22,25H,3,8-10H2,1-2H3/t11-,14+,17+,18+,20-,21+/m1/s1
InChIKeySLUFFIKFMLYKDM-PNAUXYAASA-N
XLogP2.02
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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 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 (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,11S,12S,17S)-12-(2-hydroxyethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 163022249
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 (1S,11R,12S,17R)-12-[(1S)-1-acetyloxyethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 10091297
methyl (1R,11S,12R,17S)-12-[(1S)-1-acetyloxyethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 10249329
methyl (3aS,5R,11bR)-5-propanoyl-2,3,3a,4,5,7-hexahydro-1H-pyrrolo[2,3-d]carbazole-6-carboxylate
CID 10829989
methyl (1R,12S,13R,15S,16R,20R)-12-ethyl-16-(2-oxopropyl)-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
CID 57333163
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@]1(O)C[C@@H]2[C@H]3C(C(=O)OC)=C4Nc5ccccc5[C@@]45CCN([C@@H]31)[C@@H]25.
What is the InChIKey of 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?
The InChIKey is SLUFFIKFMLYKDM-PNAUXYAASA-N. The full InChI is InChI=1S/C21H24N2O3/c1-3-20(25)10-11-14-15(19(24)26-2)16-21(8-9-23(17(11)21)18(14)20)12-6-4-5-7-13(12)22-16/h4-7,11,14,17-18,22,25H,3,8-10H2,1-2H3/t11-,14+,17+,18+,20-,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 352.43 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98507674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).