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

C25H32N2O6 — CID 162993664

IUPACdimethyl (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
SMILESCOC(=O)[C@H]1C[C@@]23CCCN4CC[C@@]5(c6ccc(OC)c(OC)c6N(C(=O)OC)[C@]15CC2)[C@@H]43
InChIInChI=1S/C25H32N2O6/c1-30-17-7-6-15-18(19(17)31-2)27(22(29)33-4)25-10-9-23(14-16(25)20(28)32-3)8-5-12-26-13-11-24(15,25)21(23)26/h6-7,16,21H,5,8-14H2,1-4H3/t16-,21+,23-,24-,25-/m1/s1
InChIKeyNQKHZSNXAUQSHC-XHMWRUPGSA-N
MW456.54 g/mol
LogP3.11
Rot. Bonds3

About 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

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 (PubChem CID 162993664) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID162993664
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Namedimethyl (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
SMILESCOC(=O)[C@H]1C[C@@]23CCCN4CC[C@@]5(c6ccc(OC)c(OC)c6N(C(=O)OC)[C@]15CC2)[C@@H]43
InChIInChI=1S/C25H32N2O6/c1-30-17-7-6-15-18(19(17)31-2)27(22(29)33-4)25-10-9-23(14-16(25)20(28)32-3)8-5-12-26-13-11-24(15,25)21(23)26/h6-7,16,21H,5,8-14H2,1-4H3/t16-,21+,23-,24-,25-/m1/s1
InChIKeyNQKHZSNXAUQSHC-XHMWRUPGSA-N
XLogP3.11
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 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 (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 (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
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
dimethyl (1R,16R,18R,21S)-12-oxido-2-aza-12-azoniahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-2,18-dicarboxylate
CID 134716688
methyl (1R,9R,16R,18R,21S)-6-[(15R,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate
CID 10258478
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 (1R,9R,15R,16S,18R,21R)-15-methoxy-2-methyl-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 101287774
methyl (9R,21R)-2-acetyl-15-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate
CID 22213021
18-(1-methoxyethenyl)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene
CID 163098338

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1C[C@@]23CCCN4CC[C@@]5(c6ccc(OC)c(OC)c6N(C(=O)OC)[C@]15CC2)[C@@H]43.
What is the InChIKey of 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?
The InChIKey is NQKHZSNXAUQSHC-XHMWRUPGSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-30-17-7-6-15-18(19(17)31-2)27(22(29)33-4)25-10-9-23(14-16(25)20(28)32-3)8-5-12-26-13-11-24(15,25)21(23)26/h6-7,16,21H,5,8-14H2,1-4H3/t16-,21+,23-,24-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 456.54 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162993664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).