methyl (1R,9R,16R,18R,21S)-14-formyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,13-tetraene-18-carboxylate

C22H24N2O3 — CID 127030472

IUPACmethyl (1R,9R,16R,18R,21S)-14-formyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,13-tetraene-18-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]23CC[C@@]14Nc1ccccc1[C@@]41CCN(C=C(C=O)C2)[C@@H]31
InChIInChI=1S/C22H24N2O3/c1-27-18(26)16-11-20-6-7-22(16)21(15-4-2-3-5-17(15)23-22)8-9-24(19(20)21)12-14(10-20)13-25/h2-5,12-13,16,19,23H,6-11H2,1H3/t16-,19-,20-,21+,22+/m0/s1
InChIKeyKPKZPYKXSWFRKN-XXGVUKKKSA-N
MW364.44 g/mol
LogP2.62
Rot. Bonds2

About methyl (1R,9R,16R,18R,21S)-14-formyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,13-tetraene-18-carboxylate

methyl (1R,9R,16R,18R,21S)-14-formyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,13-tetraene-18-carboxylate (PubChem CID 127030472) has the molecular formula C22H24N2O3 and a molecular weight of 364.44 g/mol. Its IUPAC name is methyl (1R,9R,16R,18R,21S)-14-formyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,13-tetraene-18-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9R,16R,18R,21S)-14-formyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,13-tetraene-18-carboxylate
PubChem CID127030472
Molecular FormulaC22H24N2O3
Molecular Weight364.44 g/mol
Exact Mass364.18
IUPAC Namemethyl (1R,9R,16R,18R,21S)-14-formyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,13-tetraene-18-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]23CC[C@@]14Nc1ccccc1[C@@]41CCN(C=C(C=O)C2)[C@@H]31
InChIInChI=1S/C22H24N2O3/c1-27-18(26)16-11-20-6-7-22(16)21(15-4-2-3-5-17(15)23-22)8-9-24(19(20)21)12-14(10-20)13-25/h2-5,12-13,16,19,23H,6-11H2,1H3/t16-,19-,20-,21+,22+/m0/s1
InChIKeyKPKZPYKXSWFRKN-XXGVUKKKSA-N
XLogP2.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,9R,16R,18R,21S)-14-formyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,13-tetraene-18-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,16R,18R,21S)-14-formyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,13-tetraene-18-carboxylate?
The IUPAC name of methyl (1R,9R,16R,18R,21S)-14-formyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,13-tetraene-18-carboxylate (CID 127030472) is methyl (1R,9R,16R,18R,21S)-14-formyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,13-tetraene-18-carboxylate.
What is the SMILES notation for methyl (1R,9R,16R,18R,21S)-14-formyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,13-tetraene-18-carboxylate?
The canonical SMILES for methyl (1R,9R,16R,18R,21S)-14-formyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,13-tetraene-18-carboxylate is COC(=O)[C@@H]1C[C@]23CC[C@@]14Nc1ccccc1[C@@]41CCN(C=C(C=O)C2)[C@@H]31.
What is the InChIKey of methyl (1R,9R,16R,18R,21S)-14-formyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,13-tetraene-18-carboxylate?
The InChIKey is KPKZPYKXSWFRKN-XXGVUKKKSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-27-18(26)16-11-20-6-7-22(16)21(15-4-2-3-5-17(15)23-22)8-9-24(19(20)21)12-14(10-20)13-25/h2-5,12-13,16,19,23H,6-11H2,1H3/t16-,19-,20-,21+,22+/m0/s1.
What are the key properties of methyl (1R,9R,16R,18R,21S)-14-formyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,13-tetraene-18-carboxylate?
methyl (1R,9R,16R,18R,21S)-14-formyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,13-tetraene-18-carboxylate has a molecular weight of 364.44 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9R,16R,18R,21S)-14-formyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,13-tetraene-18-carboxylate is sourced from PubChem (CID 127030472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).