methyl (1S,9R,16S,18R,21S)-11-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate

C21H24N2O3 — CID 51412688

IUPACmethyl (1S,9R,16S,18R,21S)-11-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]23CCCN4C(=O)C[C@@]5(c6ccccc6N[C@@]15CC2)[C@@H]43
InChIInChI=1S/C21H24N2O3/c1-26-17(25)14-11-19-7-4-10-23-16(24)12-20(18(19)23)13-5-2-3-6-15(13)22-21(14,20)9-8-19/h2-3,5-6,14,18,22H,4,7-12H2,1H3/t14-,18-,19-,20+,21-/m0/s1
InChIKeyWFJBTNPOCXBGRV-OFJXYMSKSA-N
MW352.43 g/mol
LogP2.46
Rot. Bonds1

About methyl (1S,9R,16S,18R,21S)-11-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate

methyl (1S,9R,16S,18R,21S)-11-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate (PubChem CID 51412688) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl (1S,9R,16S,18R,21S)-11-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate.

Molecular Properties

Compound Namemethyl (1S,9R,16S,18R,21S)-11-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
PubChem CID51412688
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Namemethyl (1S,9R,16S,18R,21S)-11-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]23CCCN4C(=O)C[C@@]5(c6ccccc6N[C@@]15CC2)[C@@H]43
InChIInChI=1S/C21H24N2O3/c1-26-17(25)14-11-19-7-4-10-23-16(24)12-20(18(19)23)13-5-2-3-6-15(13)22-21(14,20)9-8-19/h2-3,5-6,14,18,22H,4,7-12H2,1H3/t14-,18-,19-,20+,21-/m0/s1
InChIKeyWFJBTNPOCXBGRV-OFJXYMSKSA-N
XLogP2.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1S,9R,16S,18R,21S)-11-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,9R,16S,18R,21S)-11-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate?
The IUPAC name of methyl (1S,9R,16S,18R,21S)-11-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate (CID 51412688) is methyl (1S,9R,16S,18R,21S)-11-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate.
What is the SMILES notation for methyl (1S,9R,16S,18R,21S)-11-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate?
The canonical SMILES for methyl (1S,9R,16S,18R,21S)-11-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate is COC(=O)[C@@H]1C[C@]23CCCN4C(=O)C[C@@]5(c6ccccc6N[C@@]15CC2)[C@@H]43.
What is the InChIKey of methyl (1S,9R,16S,18R,21S)-11-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate?
The InChIKey is WFJBTNPOCXBGRV-OFJXYMSKSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-26-17(25)14-11-19-7-4-10-23-16(24)12-20(18(19)23)13-5-2-3-6-15(13)22-21(14,20)9-8-19/h2-3,5-6,14,18,22H,4,7-12H2,1H3/t14-,18-,19-,20+,21-/m0/s1.
What are the key properties of methyl (1S,9R,16S,18R,21S)-11-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate?
methyl (1S,9R,16S,18R,21S)-11-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,9R,16S,18R,21S)-11-oxo-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate is sourced from PubChem (CID 51412688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).