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

C22H28N2O5 — CID 22296074

IUPACmethyl 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
SMILESCOC(=O)C(O)[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C=O)[C@@H]4CC1)[C@H]32
InChIInChI=1S/C22H28N2O5/c1-28-15-6-3-5-14-17(15)24(13-25)16-7-9-21(18(26)19(27)29-2)8-4-11-23-12-10-22(14,16)20(21)23/h3,5-6,13,16,18,20,26H,4,7-12H2,1-2H3/t16-,18?,20-,21-,22-/m1/s1
InChIKeyDPVMNNORLOZDRE-XACAIICQSA-N
MW400.48 g/mol
LogP1.46
Rot. Bonds4

About 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

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 (PubChem CID 22296074) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID22296074
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Namemethyl 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
SMILESCOC(=O)C(O)[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C=O)[C@@H]4CC1)[C@H]32
InChIInChI=1S/C22H28N2O5/c1-28-15-6-3-5-14-17(15)24(13-25)16-7-9-21(18(26)19(27)29-2)8-4-11-23-12-10-22(14,16)20(21)23/h3,5-6,13,16,18,20,26H,4,7-12H2,1-2H3/t16-,18?,20-,21-,22-/m1/s1
InChIKeyDPVMNNORLOZDRE-XACAIICQSA-N
XLogP1.46
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-[(1R,9R,12R,19R)-8-ethyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]ethanol
CID 22216838
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
1-[(18Z)-18-ethylidene-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]ethanone
CID 5372296
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
1-[(1S,9S,12S,19S)-12-ethyl-6-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone
CID 102167524
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
1-[(1R,9S,12R,19R)-12-ethyl-6-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]propan-1-one
CID 162922895
1-[(1R,9R,12S,19S)-6-hydroxy-12-(2-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone
CID 162910437
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
methyl 2-(8-acetyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-12-yl)acetate
CID 597899
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C(O)[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C=O)[C@@H]4CC1)[C@H]32.
What is the InChIKey of 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?
The InChIKey is DPVMNNORLOZDRE-XACAIICQSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-28-15-6-3-5-14-17(15)24(13-25)16-7-9-21(18(26)19(27)29-2)8-4-11-23-12-10-22(14,16)20(21)23/h3,5-6,13,16,18,20,26H,4,7-12H2,1-2H3/t16-,18?,20-,21-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 400.48 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22296074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).