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

C25H32N2O7 — CID 15511249

IUPACdimethyl (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
SMILESCOC(=O)N1c2c(ccc(OC)c2OC)[C@@]23CCN4CCC[C@]5(CC[C@@]12[C@](O)(C(=O)OC)C5)[C@H]43
InChIInChI=1S/C25H32N2O7/c1-31-16-7-6-15-17(18(16)32-2)27(21(29)34-4)25-10-9-22(14-24(25,30)20(28)33-3)8-5-12-26-13-11-23(15,25)19(22)26/h6-7,19,30H,5,8-14H2,1-4H3/t19-,22+,23+,24+,25+/m0/s1
InChIKeyOUKMTJXIZGCDBO-BCWJEPCDSA-N
MW472.54 g/mol
LogP2.22
Rot. Bonds3

About 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

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 (PubChem CID 15511249) has the molecular formula C25H32N2O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID15511249
Molecular FormulaC25H32N2O7
Molecular Weight472.54 g/mol
Exact Mass472.22
IUPAC Namedimethyl (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
SMILESCOC(=O)N1c2c(ccc(OC)c2OC)[C@@]23CCN4CCC[C@]5(CC[C@@]12[C@](O)(C(=O)OC)C5)[C@H]43
InChIInChI=1S/C25H32N2O7/c1-31-16-7-6-15-17(18(16)32-2)27(21(29)34-4)25-10-9-22(14-24(25,30)20(28)33-3)8-5-12-26-13-11-23(15,25)19(22)26/h6-7,19,30H,5,8-14H2,1-4H3/t19-,22+,23+,24+,25+/m0/s1
InChIKeyOUKMTJXIZGCDBO-BCWJEPCDSA-N
XLogP2.22
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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 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
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 (1S,9S,16R,18S,21R)-18,21-dihydroxy-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 101089606
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
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
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
methyl (12S,13R,16S,18R)-18-hydroxy-17-oxo-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6,8,10-triene-5-carboxylate
CID 51055153
propan-2-yl 2-[(1R,9R,12S,19R)-5,6-dimethoxy-8-methyl-11-methylidene-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate
CID 11037555
dimethyl (1S,9R,15S,16R,21R)-15-ethoxy-17,18-dihydroxy-4-methoxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6,13-tetraene-2,18-dicarboxylate
CID 164679319
trimethyl (1R,9S,10R,13S,14S,20R)-9,14-dihydroxy-6-methoxy-8,17-diazapentacyclo[11.6.1.01,10.02,7.017,20]icosa-2(7),3,5-triene-8,9,13-tricarboxylate
CID 24795516
dimethyl (1S,9R,16R,17R,18R,21R)-17,18-dihydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-2,18-dicarboxylate
CID 11973141

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N1c2c(ccc(OC)c2OC)[C@@]23CCN4CCC[C@]5(CC[C@@]12[C@](O)(C(=O)OC)C5)[C@H]43.
What is the InChIKey of 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?
The InChIKey is OUKMTJXIZGCDBO-BCWJEPCDSA-N. The full InChI is InChI=1S/C25H32N2O7/c1-31-16-7-6-15-17(18(16)32-2)27(21(29)34-4)25-10-9-22(14-24(25,30)20(28)33-3)8-5-12-26-13-11-23(15,25)19(22)26/h6-7,19,30H,5,8-14H2,1-4H3/t19-,22+,23+,24+,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 472.54 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15511249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).