8-benzyl-6-imino-1-methyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

C26H24N4O5 — CID 4630529

IUPAC8-benzyl-6-imino-1-methyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OC(c3cc(OC)c(OC)c(OC)c3)C(C#N)(C#N)C1(C#N)C2Cc1ccccc1
InChIInChI=1S/C26H24N4O5/c1-24-20(10-16-8-6-5-7-9-16)26(15-29,23(30)35-24)25(13-27,14-28)22(34-24)17-11-18(31-2)21(33-4)19(12-17)32-3/h5-9,11-12,20,22,30H,10H2,1-4H3/b30-23-
InChIKeyOBFKLAGTRXAQNE-WMMMYUQOSA-N
MW472.50 g/mol
LogP3.91
Rot. Bonds6

About 8-benzyl-6-imino-1-methyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

8-benzyl-6-imino-1-methyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 4630529) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is 8-benzyl-6-imino-1-methyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name8-benzyl-6-imino-1-methyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID4630529
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Name8-benzyl-6-imino-1-methyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OC(c3cc(OC)c(OC)c(OC)c3)C(C#N)(C#N)C1(C#N)C2Cc1ccccc1
InChIInChI=1S/C26H24N4O5/c1-24-20(10-16-8-6-5-7-9-16)26(15-29,23(30)35-24)25(13-27,14-28)22(34-24)17-11-18(31-2)21(33-4)19(12-17)32-3/h5-9,11-12,20,22,30H,10H2,1-4H3/b30-23-
InChIKeyOBFKLAGTRXAQNE-WMMMYUQOSA-N
XLogP3.91
TPSA141.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-imino-1,8-dimethyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3394618
8-benzyl-3-(4-tert-butylphenyl)-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4630277
8-benzyl-3-(5-bromo-2-ethoxyphenyl)-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4630402
8-benzyl-3-ethenyl-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4629935
8-benzyl-6-imino-1-methyl-3-(2-nitrophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4630268
(1S,3S,5R,8R)-6-imino-1-methyl-3,8-diphenyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 7106917
3-(2,5-dimethoxyphenyl)-6-imino-1-methyl-8-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4631484
6-imino-3-(4-methoxyphenyl)-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3392277
3-benzyl-6-imino-1,8-dimethyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3391631
(1R,4S,5S,7S)-3-imino-1-methyl-5-phenyl-7-propyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 124716414
(1R,4S,5R,7S)-3-imino-1-methyl-5-phenyl-7-propyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 98131809
(1S,4R,5S,7R)-3-imino-1-methyl-5,7-diphenyl-2,6-dioxabicyclo[2.2.2]octane-4,8,8-tricarbonitrile
CID 98131433

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-6-imino-1-methyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 8-benzyl-6-imino-1-methyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 4630529) is 8-benzyl-6-imino-1-methyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 8-benzyl-6-imino-1-methyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 8-benzyl-6-imino-1-methyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(C)OC(c3cc(OC)c(OC)c(OC)c3)C(C#N)(C#N)C1(C#N)C2Cc1ccccc1.
What is the InChIKey of 8-benzyl-6-imino-1-methyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is OBFKLAGTRXAQNE-WMMMYUQOSA-N. The full InChI is InChI=1S/C26H24N4O5/c1-24-20(10-16-8-6-5-7-9-16)26(15-29,23(30)35-24)25(13-27,14-28)22(34-24)17-11-18(31-2)21(33-4)19(12-17)32-3/h5-9,11-12,20,22,30H,10H2,1-4H3/b30-23-.
What are the key properties of 8-benzyl-6-imino-1-methyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
8-benzyl-6-imino-1-methyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 472.50 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-6-imino-1-methyl-3-(3,4,5-trimethoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 4630529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).