1-[(22S)-4-methoxy-2,12-diazahexacyclo[14.3.2.19,12.01,9.03,8.016,22]docosa-3(8),4,6-trien-2-yl]ethanone

C23H30N2O2 — CID 162820734

IUPAC1-[(22S)-4-methoxy-2,12-diazahexacyclo[14.3.2.19,12.01,9.03,8.016,22]docosa-3(8),4,6-trien-2-yl]ethanone
SMILESCOc1cccc2c1N(C(C)=O)C13CCCC4(CCCN5CCC21[C@@H]54)CC3
InChIInChI=1S/C23H30N2O2/c1-16(26)25-19-17(6-3-7-18(19)27-2)23-13-15-24-14-5-9-21(20(23)24)8-4-10-22(23,25)12-11-21/h3,6-7,20H,4-5,8-15H2,1-2H3/t20-,21?,22?,23?/m0/s1
InChIKeyQUJGDBXRYRHXEW-LEISRSHCSA-N
MW366.51 g/mol
LogP3.87
Rot. Bonds1

About 1-[(22S)-4-methoxy-2,12-diazahexacyclo[14.3.2.19,12.01,9.03,8.016,22]docosa-3(8),4,6-trien-2-yl]ethanone

1-[(22S)-4-methoxy-2,12-diazahexacyclo[14.3.2.19,12.01,9.03,8.016,22]docosa-3(8),4,6-trien-2-yl]ethanone (PubChem CID 162820734) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 1-[(22S)-4-methoxy-2,12-diazahexacyclo[14.3.2.19,12.01,9.03,8.016,22]docosa-3(8),4,6-trien-2-yl]ethanone.

Molecular Properties

Compound Name1-[(22S)-4-methoxy-2,12-diazahexacyclo[14.3.2.19,12.01,9.03,8.016,22]docosa-3(8),4,6-trien-2-yl]ethanone
PubChem CID162820734
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name1-[(22S)-4-methoxy-2,12-diazahexacyclo[14.3.2.19,12.01,9.03,8.016,22]docosa-3(8),4,6-trien-2-yl]ethanone
SMILESCOc1cccc2c1N(C(C)=O)C13CCCC4(CCCN5CCC21[C@@H]54)CC3
InChIInChI=1S/C23H30N2O2/c1-16(26)25-19-17(6-3-7-18(19)27-2)23-13-15-24-14-5-9-21(20(23)24)8-4-10-22(23,25)12-11-21/h3,6-7,20H,4-5,8-15H2,1-2H3/t20-,21?,22?,23?/m0/s1
InChIKeyQUJGDBXRYRHXEW-LEISRSHCSA-N
XLogP3.87
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(22S)-4-methoxy-2,12-diazahexacyclo[14.3.2.19,12.01,9.03,8.016,22]docosa-3(8),4,6-trien-2-yl]ethanone with MolForge

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Related Compounds

1-(4-methoxy-2,12-diazahexacyclo[14.3.2.19,12.01,9.03,8.016,22]docosa-3(8),4,6-trien-2-yl)ethanone
CID 162820732
methyl (1R,9R,15R,16S,18R,21R)-2-acetyl-4,15-dimethoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate
CID 101287836
(1S,9R,16R,21S)-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-trien-18-ol
CID 101287781
methyl (1S,9R,16R,18S,21S)-18-hydroxy-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate
CID 162937691
dimethyl (1R,9R,16R,18S,21S)-4,5-dimethoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-2,18-dicarboxylate
CID 162993664
dimethyl 18-hydroxy-4,5-dimethoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-2,18-dicarboxylate
CID 72758498
dimethyl (1R,9R,16R,18S,21S)-18-hydroxy-4,5-dimethoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-2,18-dicarboxylate
CID 15511249
methyl (1R,9S,16R,18S,21R)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 162941339
methyl 2-[(1R,9R,12S,19S)-8-formyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]-2-hydroxyacetate
CID 22296074
dimethyl 18-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-2,18-dicarboxylate
CID 75010320
methyl 2-[(1R,9R,12R,19R)-8-benzoyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate
CID 101323725
(1R,9R,16R,18S,21S)-18-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene
CID 101140179

Frequently Asked Questions

What is the IUPAC name of 1-[(22S)-4-methoxy-2,12-diazahexacyclo[14.3.2.19,12.01,9.03,8.016,22]docosa-3(8),4,6-trien-2-yl]ethanone?
The IUPAC name of 1-[(22S)-4-methoxy-2,12-diazahexacyclo[14.3.2.19,12.01,9.03,8.016,22]docosa-3(8),4,6-trien-2-yl]ethanone (CID 162820734) is 1-[(22S)-4-methoxy-2,12-diazahexacyclo[14.3.2.19,12.01,9.03,8.016,22]docosa-3(8),4,6-trien-2-yl]ethanone.
What is the SMILES notation for 1-[(22S)-4-methoxy-2,12-diazahexacyclo[14.3.2.19,12.01,9.03,8.016,22]docosa-3(8),4,6-trien-2-yl]ethanone?
The canonical SMILES for 1-[(22S)-4-methoxy-2,12-diazahexacyclo[14.3.2.19,12.01,9.03,8.016,22]docosa-3(8),4,6-trien-2-yl]ethanone is COc1cccc2c1N(C(C)=O)C13CCCC4(CCCN5CCC21[C@@H]54)CC3.
What is the InChIKey of 1-[(22S)-4-methoxy-2,12-diazahexacyclo[14.3.2.19,12.01,9.03,8.016,22]docosa-3(8),4,6-trien-2-yl]ethanone?
The InChIKey is QUJGDBXRYRHXEW-LEISRSHCSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-16(26)25-19-17(6-3-7-18(19)27-2)23-13-15-24-14-5-9-21(20(23)24)8-4-10-22(23,25)12-11-21/h3,6-7,20H,4-5,8-15H2,1-2H3/t20-,21?,22?,23?/m0/s1.
What are the key properties of 1-[(22S)-4-methoxy-2,12-diazahexacyclo[14.3.2.19,12.01,9.03,8.016,22]docosa-3(8),4,6-trien-2-yl]ethanone?
1-[(22S)-4-methoxy-2,12-diazahexacyclo[14.3.2.19,12.01,9.03,8.016,22]docosa-3(8),4,6-trien-2-yl]ethanone has a molecular weight of 366.51 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(22S)-4-methoxy-2,12-diazahexacyclo[14.3.2.19,12.01,9.03,8.016,22]docosa-3(8),4,6-trien-2-yl]ethanone is sourced from PubChem (CID 162820734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).