(1S,9R,10S,12R)-3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonitrile

C28H37N3O6 — CID 122379174

IUPAC(1S,9R,10S,12R)-3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonitrile
SMILESCOc1cc(C[C@H]2N[C@H](C#N)[C@H]3Cc4c(OC)c(C)c(OC)c(OC)c4[C@@H]2N3C)c(OC)c(C)c1OC
InChIInChI=1S/C28H37N3O6/c1-14-24(33-5)16(11-21(32-4)26(14)35-7)10-18-23-22-17(12-20(31(23)3)19(13-29)30-18)25(34-6)15(2)27(36-8)28(22)37-9/h11,18-20,23,30H,10,12H2,1-9H3/t18-,19-,20-,23-/m1/s1
InChIKeyVASJHGLUQVBCBP-GLHSZLCASA-N
MW511.62 g/mol
LogP3.36
Rot. Bonds8

About (1S,9R,10S,12R)-3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonitrile

(1S,9R,10S,12R)-3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonitrile (PubChem CID 122379174) has the molecular formula C28H37N3O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is (1S,9R,10S,12R)-3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonitrile.

Molecular Properties

Compound Name(1S,9R,10S,12R)-3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonitrile
PubChem CID122379174
Molecular FormulaC28H37N3O6
Molecular Weight511.62 g/mol
Exact Mass511.27
IUPAC Name(1S,9R,10S,12R)-3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonitrile
SMILESCOc1cc(C[C@H]2N[C@H](C#N)[C@H]3Cc4c(OC)c(C)c(OC)c(OC)c4[C@@H]2N3C)c(OC)c(C)c1OC
InChIInChI=1S/C28H37N3O6/c1-14-24(33-5)16(11-21(32-4)26(14)35-7)10-18-23-22-17(12-20(31(23)3)19(13-29)30-18)25(34-6)15(2)27(36-8)28(22)37-9/h11,18-20,23,30H,10,12H2,1-9H3/t18-,19-,20-,23-/m1/s1
InChIKeyVASJHGLUQVBCBP-GLHSZLCASA-N
XLogP3.36
TPSA94.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1S,9R,10S,12R)-3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonitrile with MolForge

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Related Compounds

(2R,10R,12R)-5,19-dihydroxy-10-(hydroxymethyl)-8,16,18-trimethoxy-6,7,17,21-tetramethyl-21-azapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15(20),16,18-hexaene-12-carbonitrile
CID 153085999
[(1R,2S,10R,12R,13S)-5,8,16,19-tetraacetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl (E)-2-methylbut-2-enoate
CID 162819176
3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-thione
CID 3824973
(1R,2S,10R,13S)-10-[(benzylamino)methyl]-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-12-carbonitrile
CID 59035071
N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide
CID 11686423
N-[[(1R,2S,10R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-2-hydroxynaphthalene-1-carboxamide
CID 59035068
(1R,2S,10R,12R,13S)-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-10-[(pyridin-2-ylmethylamino)methyl]-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-12-carbonitrile
CID 10145670
N-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-5-(oxan-4-ylmethoxy)-1H-indole-2-carboxamide
CID 11556827
(2S)-2-amino-N-[[(1S,2S,10R,12R,13R)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-3-(1H-indol-3-yl)propanamide
CID 173497261
[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl 3,4,5-trimethoxybenzoate
CID 57385730
propan-2-yl (1R,9S,12E)-11-benzyl-3,4,6-trimethoxy-5-methyl-10-oxo-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 6330788
1-(2,5-dimethoxy-3,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 116842398

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10S,12R)-3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonitrile?
The IUPAC name of (1S,9R,10S,12R)-3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonitrile (CID 122379174) is (1S,9R,10S,12R)-3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonitrile.
What is the SMILES notation for (1S,9R,10S,12R)-3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonitrile?
The canonical SMILES for (1S,9R,10S,12R)-3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonitrile is COc1cc(C[C@H]2N[C@H](C#N)[C@H]3Cc4c(OC)c(C)c(OC)c(OC)c4[C@@H]2N3C)c(OC)c(C)c1OC.
What is the InChIKey of (1S,9R,10S,12R)-3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonitrile?
The InChIKey is VASJHGLUQVBCBP-GLHSZLCASA-N. The full InChI is InChI=1S/C28H37N3O6/c1-14-24(33-5)16(11-21(32-4)26(14)35-7)10-18-23-22-17(12-20(31(23)3)19(13-29)30-18)25(34-6)15(2)27(36-8)28(22)37-9/h11,18-20,23,30H,10,12H2,1-9H3/t18-,19-,20-,23-/m1/s1.
What are the key properties of (1S,9R,10S,12R)-3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonitrile?
(1S,9R,10S,12R)-3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonitrile has a molecular weight of 511.62 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10S,12R)-3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methyl]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonitrile is sourced from PubChem (CID 122379174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).