2-[(1S,2S,13R,14R,15S,16S,19R,20R)-4,11-dimethoxy-22-heptacyclo[12.6.1.116,19.02,13.03,12.05,10.015,20]docosa-3,5,7,9,11-pentaenylidene]propanedinitrile

C27H24N2O2 — CID 177390447

IUPAC2-[(1S,2S,13R,14R,15S,16S,19R,20R)-4,11-dimethoxy-22-heptacyclo[12.6.1.116,19.02,13.03,12.05,10.015,20]docosa-3,5,7,9,11-pentaenylidene]propanedinitrile
SMILESCOc1c2c(c(OC)c3ccccc13)[C@H]1[C@H]3C[C@@H]([C@@H]21)[C@H]1[C@@H]3[C@H]2CC[C@@H]1C2=C(C#N)C#N
InChIInChI=1S/C27H24N2O2/c1-30-26-13-5-3-4-6-14(13)27(31-2)25-23-18-9-17(22(23)24(25)26)20-15-7-8-16(21(18)20)19(15)12(10-28)11-29/h3-6,15-18,20-23H,7-9H2,1-2H3/t15-,16+,17-,18+,20+,21-,22-,23+
InChIKeyNEJFLCRHGDCIQP-ZKJWYQRWSA-N
MW408.50 g/mol
LogP5.30
Rot. Bonds2

About 2-[(1S,2S,13R,14R,15S,16S,19R,20R)-4,11-dimethoxy-22-heptacyclo[12.6.1.116,19.02,13.03,12.05,10.015,20]docosa-3,5,7,9,11-pentaenylidene]propanedinitrile

2-[(1S,2S,13R,14R,15S,16S,19R,20R)-4,11-dimethoxy-22-heptacyclo[12.6.1.116,19.02,13.03,12.05,10.015,20]docosa-3,5,7,9,11-pentaenylidene]propanedinitrile (PubChem CID 177390447) has the molecular formula C27H24N2O2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[(1S,2S,13R,14R,15S,16S,19R,20R)-4,11-dimethoxy-22-heptacyclo[12.6.1.116,19.02,13.03,12.05,10.015,20]docosa-3,5,7,9,11-pentaenylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(1S,2S,13R,14R,15S,16S,19R,20R)-4,11-dimethoxy-22-heptacyclo[12.6.1.116,19.02,13.03,12.05,10.015,20]docosa-3,5,7,9,11-pentaenylidene]propanedinitrile
PubChem CID177390447
Molecular FormulaC27H24N2O2
Molecular Weight408.50 g/mol
Exact Mass408.18
IUPAC Name2-[(1S,2S,13R,14R,15S,16S,19R,20R)-4,11-dimethoxy-22-heptacyclo[12.6.1.116,19.02,13.03,12.05,10.015,20]docosa-3,5,7,9,11-pentaenylidene]propanedinitrile
SMILESCOc1c2c(c(OC)c3ccccc13)[C@H]1[C@H]3C[C@@H]([C@@H]21)[C@H]1[C@@H]3[C@H]2CC[C@@H]1C2=C(C#N)C#N
InChIInChI=1S/C27H24N2O2/c1-30-26-13-5-3-4-6-14(13)27(31-2)25-23-18-9-17(22(23)24(25)26)20-15-7-8-16(21(18)20)19(15)12(10-28)11-29/h3-6,15-18,20-23H,7-9H2,1-2H3/t15-,16+,17-,18+,20+,21-,22-,23+
InChIKeyNEJFLCRHGDCIQP-ZKJWYQRWSA-N
XLogP5.30
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cycloheptane_2', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_2', 'substructure': 'N/A'}

Analyze 2-[(1S,2S,13R,14R,15S,16S,19R,20R)-4,11-dimethoxy-22-heptacyclo[12.6.1.116,19.02,13.03,12.05,10.015,20]docosa-3,5,7,9,11-pentaenylidene]propanedinitrile with MolForge

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Related Compounds

2-[(1R,2S,3R,4R,5S,6S,7S,10R,11R,12R,13S,14S,15R,16S,17S,18S,29R,30R)-20,27-dimethoxy-34-dodecacyclo[14.14.1.15,12.17,10.118,29.02,15.03,14.04,13.06,11.017,30.019,28.021,26]tetratriaconta-19,21,23,25,27-pentaenylidene]propanedinitrile
CID 177410339
2-[(1R,16S,18S,19R,21S,24R,26S,27R)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile
CID 10007801
2-[(16R,18R,19R,21S,24R,27S)-3,14-dimethoxy-18,27-dimethyl-31-decacyclo[14.12.1.119,26.121,24.02,15.04,13.06,11.017,28.018,27.020,25]hentriaconta-2,4,6,8,10,12,14-heptaenylidene]propanedinitrile
CID 137324506
4-[(E)-[(1S,12R,13R,16R)-3,10-dimethoxy-14-pentacyclo[10.4.1.02,11.04,9.013,16]heptadeca-2,4,6,8,10-pentaenylidene]methyl]naphthalene-1-carbonitrile
CID 101161594
(1R,12R)-3,10-dimethoxytetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaene
CID 98153987
(1R,2S,3R,4R,5R,6S,7S,10R,11R,12S,13S,14S,15R,16S)-18,25-dimethoxy-3,14-dimethyldecacyclo[14.10.1.15,12.17,10.02,15.03,14.04,13.06,11.017,26.019,24]nonacosa-8,17,19,21,23,25-hexaen-29-one
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CID 2751882
2-[(1S,8R)-6-(dicyanomethylidene)-10,13-dimethoxy-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaenylidene]propanedinitrile
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CID 101057057
3,10-dimethoxypentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17,19-nonaene
CID 91742181
9-(4-bromophenyl)-10-methoxyanthracene
CID 178067918

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,13R,14R,15S,16S,19R,20R)-4,11-dimethoxy-22-heptacyclo[12.6.1.116,19.02,13.03,12.05,10.015,20]docosa-3,5,7,9,11-pentaenylidene]propanedinitrile?
The IUPAC name of 2-[(1S,2S,13R,14R,15S,16S,19R,20R)-4,11-dimethoxy-22-heptacyclo[12.6.1.116,19.02,13.03,12.05,10.015,20]docosa-3,5,7,9,11-pentaenylidene]propanedinitrile (CID 177390447) is 2-[(1S,2S,13R,14R,15S,16S,19R,20R)-4,11-dimethoxy-22-heptacyclo[12.6.1.116,19.02,13.03,12.05,10.015,20]docosa-3,5,7,9,11-pentaenylidene]propanedinitrile.
What is the SMILES notation for 2-[(1S,2S,13R,14R,15S,16S,19R,20R)-4,11-dimethoxy-22-heptacyclo[12.6.1.116,19.02,13.03,12.05,10.015,20]docosa-3,5,7,9,11-pentaenylidene]propanedinitrile?
The canonical SMILES for 2-[(1S,2S,13R,14R,15S,16S,19R,20R)-4,11-dimethoxy-22-heptacyclo[12.6.1.116,19.02,13.03,12.05,10.015,20]docosa-3,5,7,9,11-pentaenylidene]propanedinitrile is COc1c2c(c(OC)c3ccccc13)[C@H]1[C@H]3C[C@@H]([C@@H]21)[C@H]1[C@@H]3[C@H]2CC[C@@H]1C2=C(C#N)C#N.
What is the InChIKey of 2-[(1S,2S,13R,14R,15S,16S,19R,20R)-4,11-dimethoxy-22-heptacyclo[12.6.1.116,19.02,13.03,12.05,10.015,20]docosa-3,5,7,9,11-pentaenylidene]propanedinitrile?
The InChIKey is NEJFLCRHGDCIQP-ZKJWYQRWSA-N. The full InChI is InChI=1S/C27H24N2O2/c1-30-26-13-5-3-4-6-14(13)27(31-2)25-23-18-9-17(22(23)24(25)26)20-15-7-8-16(21(18)20)19(15)12(10-28)11-29/h3-6,15-18,20-23H,7-9H2,1-2H3/t15-,16+,17-,18+,20+,21-,22-,23+.
What are the key properties of 2-[(1S,2S,13R,14R,15S,16S,19R,20R)-4,11-dimethoxy-22-heptacyclo[12.6.1.116,19.02,13.03,12.05,10.015,20]docosa-3,5,7,9,11-pentaenylidene]propanedinitrile?
2-[(1S,2S,13R,14R,15S,16S,19R,20R)-4,11-dimethoxy-22-heptacyclo[12.6.1.116,19.02,13.03,12.05,10.015,20]docosa-3,5,7,9,11-pentaenylidene]propanedinitrile has a molecular weight of 408.50 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,13R,14R,15S,16S,19R,20R)-4,11-dimethoxy-22-heptacyclo[12.6.1.116,19.02,13.03,12.05,10.015,20]docosa-3,5,7,9,11-pentaenylidene]propanedinitrile is sourced from PubChem (CID 177390447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).