dimethyl (1S,9R,16R,21S)-4-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,17-tetraene-2,18-dicarboxylate

C23H26N2O5 — CID 162993784

IUPACdimethyl (1S,9R,16R,21S)-4-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,17-tetraene-2,18-dicarboxylate
SMILESCOC(=O)C1=C[C@@]23CCCN4CC[C@@]5(c6cccc(O)c6N(C(=O)OC)[C@]15CC2)[C@@H]43
InChIInChI=1S/C23H26N2O5/c1-29-18(27)15-13-21-7-4-11-24-12-10-22(19(21)24)14-5-3-6-16(26)17(14)25(20(28)30-2)23(15,22)9-8-21/h3,5-6,13,19,26H,4,7-12H2,1-2H3/t19-,21+,22+,23+/m0/s1
InChIKeyRJXCMWHLYXRMGR-MLDBQTBOSA-N
MW410.47 g/mol
LogP2.72
Rot. Bonds1

About dimethyl (1S,9R,16R,21S)-4-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,17-tetraene-2,18-dicarboxylate

dimethyl (1S,9R,16R,21S)-4-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,17-tetraene-2,18-dicarboxylate (PubChem CID 162993784) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is dimethyl (1S,9R,16R,21S)-4-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,17-tetraene-2,18-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,9R,16R,21S)-4-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,17-tetraene-2,18-dicarboxylate
PubChem CID162993784
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Namedimethyl (1S,9R,16R,21S)-4-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,17-tetraene-2,18-dicarboxylate
SMILESCOC(=O)C1=C[C@@]23CCCN4CC[C@@]5(c6cccc(O)c6N(C(=O)OC)[C@]15CC2)[C@@H]43
InChIInChI=1S/C23H26N2O5/c1-29-18(27)15-13-21-7-4-11-24-12-10-22(19(21)24)14-5-3-6-16(26)17(14)25(20(28)30-2)23(15,22)9-8-21/h3,5-6,13,19,26H,4,7-12H2,1-2H3/t19-,21+,22+,23+/m0/s1
InChIKeyRJXCMWHLYXRMGR-MLDBQTBOSA-N
XLogP2.72
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze dimethyl (1S,9R,16R,21S)-4-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,17-tetraene-2,18-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,9R,16R,21S)-4-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,17-tetraene-2,18-dicarboxylate?
The IUPAC name of dimethyl (1S,9R,16R,21S)-4-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,17-tetraene-2,18-dicarboxylate (CID 162993784) is dimethyl (1S,9R,16R,21S)-4-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,17-tetraene-2,18-dicarboxylate.
What is the SMILES notation for dimethyl (1S,9R,16R,21S)-4-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,17-tetraene-2,18-dicarboxylate?
The canonical SMILES for dimethyl (1S,9R,16R,21S)-4-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,17-tetraene-2,18-dicarboxylate is COC(=O)C1=C[C@@]23CCCN4CC[C@@]5(c6cccc(O)c6N(C(=O)OC)[C@]15CC2)[C@@H]43.
What is the InChIKey of dimethyl (1S,9R,16R,21S)-4-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,17-tetraene-2,18-dicarboxylate?
The InChIKey is RJXCMWHLYXRMGR-MLDBQTBOSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-29-18(27)15-13-21-7-4-11-24-12-10-22(19(21)24)14-5-3-6-16(26)17(14)25(20(28)30-2)23(15,22)9-8-21/h3,5-6,13,19,26H,4,7-12H2,1-2H3/t19-,21+,22+,23+/m0/s1.
What are the key properties of dimethyl (1S,9R,16R,21S)-4-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,17-tetraene-2,18-dicarboxylate?
dimethyl (1S,9R,16R,21S)-4-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,17-tetraene-2,18-dicarboxylate has a molecular weight of 410.47 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,9R,16R,21S)-4-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,17-tetraene-2,18-dicarboxylate is sourced from PubChem (CID 162993784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).