ethyl 2-[(1S,12S,19R)-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,10-pentaen-12-yl]acetate

C23H28N2O4 — CID 11383906

IUPACethyl 2-[(1S,12S,19R)-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,10-pentaen-12-yl]acetate
SMILESCCOC(=O)C[C@]12C=CC3=Nc4c(ccc(OC)c4OC)[C@]34CCN(CCC1)[C@H]24
InChIInChI=1S/C23H28N2O4/c1-4-29-18(26)14-22-9-5-12-25-13-11-23(21(22)25)15-6-7-16(27-2)20(28-3)19(15)24-17(23)8-10-22/h6-8,10,21H,4-5,9,11-14H2,1-3H3/t21-,22-,23-/m1/s1
InChIKeyLSSRJNKOQWCTPZ-DNVJHFABSA-N
MW396.49 g/mol
LogP3.41
Rot. Bonds5

About ethyl 2-[(1S,12S,19R)-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,10-pentaen-12-yl]acetate

ethyl 2-[(1S,12S,19R)-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,10-pentaen-12-yl]acetate (PubChem CID 11383906) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl 2-[(1S,12S,19R)-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,10-pentaen-12-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,12S,19R)-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,10-pentaen-12-yl]acetate
PubChem CID11383906
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Nameethyl 2-[(1S,12S,19R)-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,10-pentaen-12-yl]acetate
SMILESCCOC(=O)C[C@]12C=CC3=Nc4c(ccc(OC)c4OC)[C@]34CCN(CCC1)[C@H]24
InChIInChI=1S/C23H28N2O4/c1-4-29-18(26)14-22-9-5-12-25-13-11-23(21(22)25)15-6-7-16(27-2)20(28-3)19(15)24-17(23)8-10-22/h6-8,10,21H,4-5,9,11-14H2,1-3H3/t21-,22-,23-/m1/s1
InChIKeyLSSRJNKOQWCTPZ-DNVJHFABSA-N
XLogP3.41
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(1S,12S,19R)-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,10-pentaen-12-yl]acetate with MolForge

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Related Compounds

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
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-[(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
1-(3,4-dimethoxy-2-methylphenyl)cyclopentan-1-amine
CID 117342967
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
1-(2-ethoxy-3,4-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117419569
ethyl 2-[(4aR,11cR)-1-(2-hydroxyethyl)-8,9-dimethoxy-3,4,5,6,7,11c-hexahydro-2H-pyrido[3,2-c]carbazol-4a-yl]acetate
CID 102440497
1-(3,4-dimethoxy-2-methylphenyl)cyclohexan-1-amine
CID 117377333
1-(2,3,4-trimethoxyphenyl)cyclopentan-1-amine
CID 117381460
ethane;ethyl 2-(2,3,4-trimethoxyphenoxy)acetate
CID 144536056
6-(1-aminocyclopropyl)-2,3-dimethoxyphenol
CID 117298428
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 ethyl 2-[(1S,12S,19R)-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,10-pentaen-12-yl]acetate?
The IUPAC name of ethyl 2-[(1S,12S,19R)-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,10-pentaen-12-yl]acetate (CID 11383906) is ethyl 2-[(1S,12S,19R)-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,10-pentaen-12-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,12S,19R)-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,10-pentaen-12-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,12S,19R)-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,10-pentaen-12-yl]acetate is CCOC(=O)C[C@]12C=CC3=Nc4c(ccc(OC)c4OC)[C@]34CCN(CCC1)[C@H]24.
What is the InChIKey of ethyl 2-[(1S,12S,19R)-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,10-pentaen-12-yl]acetate?
The InChIKey is LSSRJNKOQWCTPZ-DNVJHFABSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-4-29-18(26)14-22-9-5-12-25-13-11-23(21(22)25)15-6-7-16(27-2)20(28-3)19(15)24-17(23)8-10-22/h6-8,10,21H,4-5,9,11-14H2,1-3H3/t21-,22-,23-/m1/s1.
What are the key properties of ethyl 2-[(1S,12S,19R)-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,10-pentaen-12-yl]acetate?
ethyl 2-[(1S,12S,19R)-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,10-pentaen-12-yl]acetate has a molecular weight of 396.49 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,12S,19R)-5,6-dimethoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,10-pentaen-12-yl]acetate is sourced from PubChem (CID 11383906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).