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

C22H28N2O4 — CID 162937691

IUPACmethyl (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
SMILESCOC(=O)[C@]1(O)C[C@@]23CCCN4CC[C@@]5(c6cccc(OC)c6N[C@]15CC2)[C@@H]43
InChIInChI=1S/C22H28N2O4/c1-27-15-6-3-5-14-16(15)23-22-9-8-19(13-21(22,26)18(25)28-2)7-4-11-24-12-10-20(14,22)17(19)24/h3,5-6,17,23,26H,4,7-13H2,1-2H3/t17-,19+,20+,21+,22-/m0/s1
InChIKeyADIZHYKMXNXYPA-NBYDKTAJSA-N
MW384.48 g/mol
LogP2.05
Rot. Bonds2

About 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

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 (PubChem CID 162937691) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID162937691
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Namemethyl (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
SMILESCOC(=O)[C@]1(O)C[C@@]23CCCN4CC[C@@]5(c6cccc(OC)c6N[C@]15CC2)[C@@H]43
InChIInChI=1S/C22H28N2O4/c1-27-15-6-3-5-14-16(15)23-22-9-8-19(13-21(22,26)18(25)28-2)7-4-11-24-12-10-20(14,22)17(19)24/h3,5-6,17,23,26H,4,7-13H2,1-2H3/t17-,19+,20+,21+,22-/m0/s1
InChIKeyADIZHYKMXNXYPA-NBYDKTAJSA-N
XLogP2.05
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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
(1R,4R,12R,13S,16R,18S)-18-hydroxy-7-methoxy-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6(11),7,9-trien-17-one
CID 122204052
(1R,4S,12R,13S,16R,17S,18S)-7-methoxy-5,14-diazaheptacyclo[12.5.3.01,13.04,12.04,18.06,11.012,16]docosa-6(11),7,9-triene-17,18-diol
CID 132576285
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 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
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 (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
18-(1-methoxyethenyl)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene
CID 163098338
2-[(1R,9R,12R,19R)-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]ethanol
CID 22212451
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]1(O)C[C@@]23CCCN4CC[C@@]5(c6cccc(OC)c6N[C@]15CC2)[C@@H]43.
What is the InChIKey of 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?
The InChIKey is ADIZHYKMXNXYPA-NBYDKTAJSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-27-15-6-3-5-14-16(15)23-22-9-8-19(13-21(22,26)18(25)28-2)7-4-11-24-12-10-20(14,22)17(19)24/h3,5-6,17,23,26H,4,7-13H2,1-2H3/t17-,19+,20+,21+,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 384.48 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162937691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).