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

C21H26N2O2 — CID 7069832

IUPACmethyl (1R,9R,16R,18S,21S)-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@@]23CCCN4CC[C@@]5(c6ccccc6N[C@]15CC2)[C@@H]43
InChIInChI=1S/C21H26N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,15,18,22H,4,7-13H2,1H3/t15-,18+,19-,20-,21-/m1/s1
InChIKeyIYLRRIUNGGQRTN-DDVIMMDMSA-N
MW338.45 g/mol
LogP2.93
Rot. Bonds1

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

methyl (1R,9R,16R,18S,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate (PubChem CID 7069832) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is methyl (1R,9R,16R,18S,21S)-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 (1R,9R,16R,18S,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
PubChem CID7069832
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Namemethyl (1R,9R,16R,18S,21S)-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@@]23CCCN4CC[C@@]5(c6ccccc6N[C@]15CC2)[C@@H]43
InChIInChI=1S/C21H26N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,15,18,22H,4,7-13H2,1H3/t15-,18+,19-,20-,21-/m1/s1
InChIKeyIYLRRIUNGGQRTN-DDVIMMDMSA-N
XLogP2.93
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,9R,16R,18S,21S)-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 (1R,9R,16R,18S,21S)-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 (1R,9R,16R,18S,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate (CID 7069832) is methyl (1R,9R,16R,18S,21S)-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 (1R,9R,16R,18S,21S)-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 (1R,9R,16R,18S,21S)-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@@]23CCCN4CC[C@@]5(c6ccccc6N[C@]15CC2)[C@@H]43.
What is the InChIKey of methyl (1R,9R,16R,18S,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate?
The InChIKey is IYLRRIUNGGQRTN-DDVIMMDMSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,15,18,22H,4,7-13H2,1H3/t15-,18+,19-,20-,21-/m1/s1.
What are the key properties of methyl (1R,9R,16R,18S,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate?
methyl (1R,9R,16R,18S,21S)-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 338.45 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9R,16R,18S,21S)-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 7069832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).