(4R,7aR,12bS)-7-(hydroxymethyl)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(1R,2S,6R,14R,15S,16S)-11-hydroxy-15-(hydroxymethyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonitrile;(1R,2S,6R,14R,15S,16R)-11-hydroxy-15-(hydroxymethyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonitrile;isocyanoethene;methane

C64H70N6O9 — CID 159158824

About (4R,7aR,12bS)-7-(hydroxymethyl)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(1R,2S,6R,14R,15S,16S)-11-hydroxy-15-(hydroxymethyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonitrile;(1R,2S,6R,14R,15S,16R)-11-hydroxy-15-(hydroxymethyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonitrile;isocyanoethene;methane

(4R,7aR,12bS)-7-(hydroxymethyl)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(1R,2S,6R,14R,15S,16S)-11-hydroxy-15-(hydroxymethyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonitrile;(1R,2S,6R,14R,15S,16R)-11-hydroxy-15-(hydroxymethyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonitrile;isocyanoethene;methane (PubChem CID 159158824) has the molecular formula C64H70N6O9 and a molecular weight of 1067.30 g/mol. Its IUPAC name is (4R,7aR,12bS)-7-(hydroxymethyl)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(1R,2S,6R,14R,15S,16S)-11-hydroxy-15-(hydroxymethyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonitrile;(1R,2S,6R,14R,15S,16R)-11-hydroxy-15-(hydroxymethyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonitrile;isocyanoethene;methane.

Molecular Properties

• Compound Name: (4R,7aR,12bS)-7-(hydroxymethyl)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(1R,2S,6R,14R,15S,16S)-11-hydroxy-15-(hydroxymethyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonitrile;(1R,2S,6R,14R,15S,16R)-11-hydroxy-15-(hydroxymethyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonitrile;isocyanoethene;methane
• PubChem CID: 159158824
• Molecular Formula: C64H70N6O9
• Molecular Weight: 1067.30 g/mol
• Exact Mass: 1066.52
• IUPAC Name: (4R,7aR,12bS)-7-(hydroxymethyl)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(1R,2S,6R,14R,15S,16S)-11-hydroxy-15-(hydroxymethyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonitrile;(1R,2S,6R,14R,15S,16R)-11-hydroxy-15-(hydroxymethyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonitrile;isocyanoethene;methane
• SMILES: C.CN1CC[C@@]23C4=CC=C(CO)[C@@H]2Oc2c(O)ccc(c23)C[C@H]41.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2(CO)C=C[C@@]3(C[C@@H]2C#N)[C@H]1C5.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2(CO)C=C[C@@]3(C[C@H]2C#N)[C@H]1C5.[C-]#[N+]C=C
• InChI: InChI=1S/2C21H22N2O3.C18H19NO3.C3H3N.CH4/c2*1-23-7-6-21-16-12-2-3-14(25)17(16)26-18(21)19(11-24)4-5-20(21,15(23)8-12)9-13(19)10-22;1-19-7-6-18-12-4-2-11(9-20)17(18)22-16-14(21)5-3-10(15(16)18)8-13(12)19;1-3-4-2;/h2*2-5,13,15,18,24-25H,6-9,11H2,1H3;2-5,13,17,20-21H,6-9H2,1H3;3H,1H2;1H4/t13-,15+,18-,19+,20+,21-;13-,15-,18+,19-,20-,21+;13-,17+,18+;;/m011../s1
• InChIKey: KKFUKFLRGNBGDU-CSVDHMLGSA-N
• XLogP: 6.65
• TPSA: 210.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1067.30
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,7aR,12bS)-7-(hydroxymethyl)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(1R,2S,6R,14R,15S,16S)-11-hydroxy-15-(hydroxymethyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonitrile;(1R,2S,6R,14R,15S,16R)-11-hydroxy-15-(hydroxymethyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonitrile;isocyanoethene;methane?

The IUPAC name of (4R,7aR,12bS)-7-(hydroxymethyl)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(1R,2S,6R,14R,15S,16S)-11-hydroxy-15-(hydroxymethyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonitrile;(1R,2S,6R,14R,15S,16R)-11-hydroxy-15-(hydroxymethyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonitrile;isocyanoethene;methane (CID 159158824) is (4R,7aR,12bS)-7-(hydroxymethyl)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(1R,2S,6R,14R,15S,16S)-11-hydroxy-15-(hydroxymethyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonitrile;(1R,2S,6R,14R,15S,16R)-11-hydroxy-15-(hydroxymethyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonitrile;isocyanoethene;methane.

What is the SMILES notation for (4R,7aR,12bS)-7-(hydroxymethyl)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(1R,2S,6R,14R,15S,16S)-11-hydroxy-15-(hydroxymethyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonitrile;(1R,2S,6R,14R,15S,16R)-11-hydroxy-15-(hydroxymethyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonitrile;isocyanoethene;methane?

The canonical SMILES for (4R,7aR,12bS)-7-(hydroxymethyl)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(1R,2S,6R,14R,15S,16S)-11-hydroxy-15-(hydroxymethyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonitrile;(1R,2S,6R,14R,15S,16R)-11-hydroxy-15-(hydroxymethyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonitrile;isocyanoethene;methane is C.CN1CC[C@@]23C4=CC=C(CO)[C@@H]2Oc2c(O)ccc(c23)C[C@H]41.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2(CO)C=C[C@@]3(C[C@@H]2C#N)[C@H]1C5.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2(CO)C=C[C@@]3(C[C@H]2C#N)[C@H]1C5.[C-]#[N+]C=C.

What is the InChIKey of (4R,7aR,12bS)-7-(hydroxymethyl)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(1R,2S,6R,14R,15S,16S)-11-hydroxy-15-(hydroxymethyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonitrile;(1R,2S,6R,14R,15S,16R)-11-hydroxy-15-(hydroxymethyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonitrile;isocyanoethene;methane?

The InChIKey is KKFUKFLRGNBGDU-CSVDHMLGSA-N. The full InChI is InChI=1S/2C21H22N2O3.C18H19NO3.C3H3N.CH4/c2*1-23-7-6-21-16-12-2-3-14(25)17(16)26-18(21)19(11-24)4-5-20(21,15(23)8-12)9-13(19)10-22;1-19-7-6-18-12-4-2-11(9-20)17(18)22-16-14(21)5-3-10(15(16)18)8-13(12)19;1-3-4-2;/h2*2-5,13,15,18,24-25H,6-9,11H2,1H3;2-5,13,17,20-21H,6-9H2,1H3;3H,1H2;1H4/t13-,15+,18-,19+,20+,21-;13-,15-,18+,19-,20-,21+;13-,17+,18+;;/m011../s1.

What are the key properties of (4R,7aR,12bS)-7-(hydroxymethyl)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(1R,2S,6R,14R,15S,16S)-11-hydroxy-15-(hydroxymethyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonitrile;(1R,2S,6R,14R,15S,16R)-11-hydroxy-15-(hydroxymethyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonitrile;isocyanoethene;methane?

(4R,7aR,12bS)-7-(hydroxymethyl)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(1R,2S,6R,14R,15S,16S)-11-hydroxy-15-(hydroxymethyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonitrile;(1R,2S,6R,14R,15S,16R)-11-hydroxy-15-(hydroxymethyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonitrile;isocyanoethene;methane has a molecular weight of 1067.30 g/mol, XLogP of 6.65, 3 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7aR,12bS)-7-(hydroxymethyl)-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;(1R,2S,6R,14R,15S,16S)-11-hydroxy-15-(hydroxymethyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonitrile;(1R,2S,6R,14R,15S,16R)-11-hydroxy-15-(hydroxymethyl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonitrile;isocyanoethene;methane is sourced from PubChem (CID 159158824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).