5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile

C29H34N4O3 — CID 45490594

IUPAC5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(/C=C/c2nc(C#N)c(N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@@H]43)o2)cc1OC
InChIInChI=1S/C29H34N4O3/c1-34-25-10-8-19(14-26(25)35-2)9-11-27-31-23(17-30)29(36-27)33-13-5-6-20-15-21-16-22(28(20)33)18-32-12-4-3-7-24(21)32/h8-11,14-15,21-22,24,28H,3-7,12-13,16,18H2,1-2H3/b11-9+/t21-,22+,24+,28+/m0/s1
InChIKeyXTQFSJDYAOBCLM-LSCOQLALSA-N
MW486.62 g/mol
LogP5.13
Rot. Bonds5

About 5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile

5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 45490594) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
PubChem CID45490594
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(/C=C/c2nc(C#N)c(N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@@H]43)o2)cc1OC
InChIInChI=1S/C29H34N4O3/c1-34-25-10-8-19(14-26(25)35-2)9-11-27-31-23(17-30)29(36-27)33-13-5-6-20-15-21-16-22(28(20)33)18-32-12-4-3-7-24(21)32/h8-11,14-15,21-22,24,28H,3-7,12-13,16,18H2,1-2H3/b11-9+/t21-,22+,24+,28+/m0/s1
InChIKeyXTQFSJDYAOBCLM-LSCOQLALSA-N
XLogP5.13
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile (CID 45490594) is 5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile is COc1ccc(/C=C/c2nc(C#N)c(N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@@H]43)o2)cc1OC.
What is the InChIKey of 5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is XTQFSJDYAOBCLM-LSCOQLALSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-34-25-10-8-19(14-26(25)35-2)9-11-27-31-23(17-30)29(36-27)33-13-5-6-20-15-21-16-22(28(20)33)18-32-12-4-3-7-24(21)32/h8-11,14-15,21-22,24,28H,3-7,12-13,16,18H2,1-2H3/b11-9+/t21-,22+,24+,28+/m0/s1.
What are the key properties of 5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 486.62 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 45490594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).