dimethyl (1S,9S,14Z,16R)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,14,17-pentaene-2,18-dicarboxylate

C23H24N2O6 — CID 102376667

IUPACdimethyl (1S,9S,14Z,16R)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,14,17-pentaene-2,18-dicarboxylate
SMILESCOC(=O)C1=C[C@]2(O)/C=C\CN3CC[C@]4(C3=O)c3ccccc3N(C(=O)OC)[C@]14CC2
InChIInChI=1S/C23H24N2O6/c1-30-18(26)16-14-21(29)8-5-12-24-13-11-22(19(24)27)15-6-3-4-7-17(15)25(20(28)31-2)23(16,22)10-9-21/h3-8,14,29H,9-13H2,1-2H3/b8-5-/t21-,22+,23+/m0/s1
InChIKeyYTPFZRPHNIOFPL-ZYZBALMFSA-N
MW424.45 g/mol
LogP1.68
Rot. Bonds1

About dimethyl (1S,9S,14Z,16R)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,14,17-pentaene-2,18-dicarboxylate

dimethyl (1S,9S,14Z,16R)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,14,17-pentaene-2,18-dicarboxylate (PubChem CID 102376667) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is dimethyl (1S,9S,14Z,16R)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,14,17-pentaene-2,18-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,9S,14Z,16R)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,14,17-pentaene-2,18-dicarboxylate
PubChem CID102376667
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Namedimethyl (1S,9S,14Z,16R)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,14,17-pentaene-2,18-dicarboxylate
SMILESCOC(=O)C1=C[C@]2(O)/C=C\CN3CC[C@]4(C3=O)c3ccccc3N(C(=O)OC)[C@]14CC2
InChIInChI=1S/C23H24N2O6/c1-30-18(26)16-14-21(29)8-5-12-24-13-11-22(19(24)27)15-6-3-4-7-17(15)25(20(28)31-2)23(16,22)10-9-21/h3-8,14,29H,9-13H2,1-2H3/b8-5-/t21-,22+,23+/m0/s1
InChIKeyYTPFZRPHNIOFPL-ZYZBALMFSA-N
XLogP1.68
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (1S,9S,14Z,16R)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,14,17-pentaene-2,18-dicarboxylate with MolForge

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Related Compounds

dimethyl (1S,9S)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,17-tetraene-2,18-dicarboxylate
CID 11475834
methyl (1R,9R,12R)-20-oxo-19-oxa-8,16-diazahexacyclo[10.6.4.01,9.02,7.09,21.012,16]docosa-2,4,6,13-tetraene-8-carboxylate
CID 53262733
dimethyl (1R,9S,16R,19R,20S)-21-oxo-2,12-diazahexacyclo[10.6.2.19,16.01,9.03,8.016,20]henicosa-3,5,7-triene-2,19-dicarboxylate
CID 163014698
trimethyl (1R,9S,16S,18S)-2,12-diazapentacyclo[14.2.2.01,9.03,8.012,16]icosa-3,5,7,14-tetraene-2,9,18-tricarboxylate
CID 162894877
dimethyl (1S,9R,16R,17R,18R,21R)-17,18-dihydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-2,18-dicarboxylate
CID 11973141
trimethyl (1R,9S,16R)-13-oxo-2,12-diazapentacyclo[14.2.2.01,9.03,8.012,16]icosa-3,5,7,14-tetraene-2,9,18-tricarboxylate
CID 162946749
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
1-(2-methoxycarbonylphenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 117013235
dimethyl (1S,9R,10S)-10-[formyl-[(Z)-2-iodobut-2-enyl]amino]-16-oxa-8-azatetracyclo[7.4.3.01,9.02,7]hexadeca-2,4,6,12-tetraene-8,13-dicarboxylate
CID 134967855
dimethyl (3aS,8bR)-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate
CID 101206326
methyl (12S,13R,16S,18R)-18-hydroxy-17-oxo-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6,8,10-triene-5-carboxylate
CID 51055153
dimethyl 3a,4,4-trimethyl-1H-pyrrolo[1,2-a]indole-2,3-dicarboxylate
CID 14166374

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,9S,14Z,16R)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,14,17-pentaene-2,18-dicarboxylate?
The IUPAC name of dimethyl (1S,9S,14Z,16R)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,14,17-pentaene-2,18-dicarboxylate (CID 102376667) is dimethyl (1S,9S,14Z,16R)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,14,17-pentaene-2,18-dicarboxylate.
What is the SMILES notation for dimethyl (1S,9S,14Z,16R)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,14,17-pentaene-2,18-dicarboxylate?
The canonical SMILES for dimethyl (1S,9S,14Z,16R)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,14,17-pentaene-2,18-dicarboxylate is COC(=O)C1=C[C@]2(O)/C=C\CN3CC[C@]4(C3=O)c3ccccc3N(C(=O)OC)[C@]14CC2.
What is the InChIKey of dimethyl (1S,9S,14Z,16R)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,14,17-pentaene-2,18-dicarboxylate?
The InChIKey is YTPFZRPHNIOFPL-ZYZBALMFSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-30-18(26)16-14-21(29)8-5-12-24-13-11-22(19(24)27)15-6-3-4-7-17(15)25(20(28)31-2)23(16,22)10-9-21/h3-8,14,29H,9-13H2,1-2H3/b8-5-/t21-,22+,23+/m0/s1.
What are the key properties of dimethyl (1S,9S,14Z,16R)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,14,17-pentaene-2,18-dicarboxylate?
dimethyl (1S,9S,14Z,16R)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,14,17-pentaene-2,18-dicarboxylate has a molecular weight of 424.45 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,9S,14Z,16R)-16-hydroxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3,5,7,14,17-pentaene-2,18-dicarboxylate is sourced from PubChem (CID 102376667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).