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

C21H14ClN5O2 — CID 3508877

IUPAC1-(3-chlorophenyl)-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3cccc(Cl)c3)OC(c3ccccn3)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C21H14ClN5O2/c1-13-20(12-25)18(26)29-21(13,14-5-4-6-15(22)9-14)28-17(19(20,10-23)11-24)16-7-2-3-8-27-16/h2-9,13,17,26H,1H3/b26-18-
InChIKeyBYXBHPHAZGZKBT-ITYLOYPMSA-N
MW403.83 g/mol
LogP3.85
Rot. Bonds2

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

1-(3-chlorophenyl)-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 3508877) has the molecular formula C21H14ClN5O2 and a molecular weight of 403.83 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name1-(3-chlorophenyl)-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID3508877
Molecular FormulaC21H14ClN5O2
Molecular Weight403.83 g/mol
Exact Mass403.08
IUPAC Name1-(3-chlorophenyl)-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(c3cccc(Cl)c3)OC(c3ccccn3)C(C#N)(C#N)C1(C#N)C2C
InChIInChI=1S/C21H14ClN5O2/c1-13-20(12-25)18(26)29-21(13,14-5-4-6-15(22)9-14)28-17(19(20,10-23)11-24)16-7-2-3-8-27-16/h2-9,13,17,26H,1H3/b26-18-
InChIKeyBYXBHPHAZGZKBT-ITYLOYPMSA-N
XLogP3.85
TPSA126.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.83
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(3-chlorophenyl)-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-bromophenyl)-1-(3-chlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3508870
1-(3-chlorophenyl)-3-[4-(diethylamino)phenyl]-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3517124
1-(3-chlorophenyl)-6-imino-8-methyl-3-[4-(trifluoromethoxy)phenyl]-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3523600
1-(3-chlorophenyl)-3-(4-heptoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3513467
1-(4-chlorophenyl)-3-(2,6-dichlorophenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3498313
(1R,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 98159255
1-(4-chlorophenyl)-6-imino-8-methyl-3-(2,3,4,5,6-pentafluorophenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3501703
1-(4-chlorophenyl)-6-imino-3-(2-methoxyphenyl)-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3485332
1-(4-chlorophenyl)-6-imino-8-methyl-3-(1-methylpyrrol-2-yl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3501705
3-(2,3-dichlorophenyl)-6-imino-8-methyl-1-(4-methylphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3363748
1-(4-chlorophenyl)-3-(2,3-dimethoxyphenyl)-6-imino-8-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 3498574
1-(2,4-dichlorophenyl)-6-imino-8-methyl-3-(3-phenoxyphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4628103

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 1-(3-chlorophenyl)-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 3508877) is 1-(3-chlorophenyl)-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 1-(3-chlorophenyl)-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 1-(3-chlorophenyl)-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(c3cccc(Cl)c3)OC(c3ccccn3)C(C#N)(C#N)C1(C#N)C2C.
What is the InChIKey of 1-(3-chlorophenyl)-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is BYXBHPHAZGZKBT-ITYLOYPMSA-N. The full InChI is InChI=1S/C21H14ClN5O2/c1-13-20(12-25)18(26)29-21(13,14-5-4-6-15(22)9-14)28-17(19(20,10-23)11-24)16-7-2-3-8-27-16/h2-9,13,17,26H,1H3/b26-18-.
What are the key properties of 1-(3-chlorophenyl)-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
1-(3-chlorophenyl)-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 403.83 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-6-imino-8-methyl-3-pyridin-2-yl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 3508877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).