(1R,6R,8S,9R)-9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile

C20H18N4O2 — CID 98396204

IUPAC(1R,6R,8S,9R)-9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
SMILES[H]/N=C1\O[C@]23CCCC[C@@H]2C(C#N)(C#N)[C@]1(C#N)[C@@H](Cc1ccccc1)O3
InChIInChI=1S/C20H18N4O2/c21-11-18(12-22)15-8-4-5-9-20(15)25-16(10-14-6-2-1-3-7-14)19(18,13-23)17(24)26-20/h1-3,6-7,15-16,24H,4-5,8-10H2/b24-17-/t15-,16-,19-,20-/m1/s1
InChIKeyMCBJDBNHNDAUID-KTMZALQNSA-N
MW346.39 g/mol
LogP3.07
Rot. Bonds2

About (1R,6R,8S,9R)-9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile

(1R,6R,8S,9R)-9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile (PubChem CID 98396204) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is (1R,6R,8S,9R)-9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile.

Molecular Properties

Compound Name(1R,6R,8S,9R)-9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
PubChem CID98396204
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name(1R,6R,8S,9R)-9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
SMILES[H]/N=C1\O[C@]23CCCC[C@@H]2C(C#N)(C#N)[C@]1(C#N)[C@@H](Cc1ccccc1)O3
InChIInChI=1S/C20H18N4O2/c21-11-18(12-22)15-8-4-5-9-20(15)25-16(10-14-6-2-1-3-7-14)19(18,13-23)17(24)26-20/h1-3,6-7,15-16,24H,4-5,8-10H2/b24-17-/t15-,16-,19-,20-/m1/s1
InChIKeyMCBJDBNHNDAUID-KTMZALQNSA-N
XLogP3.07
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,6R,8S,9R)-9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile with MolForge

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Related Compounds

15-benzyl-18-imino-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3408373
(1R,6S,8S,9S)-9-butyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 124723941
(1R,6S,7R,9S)-12-imino-9-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124535996
(1R,6S,8S,12S)-9-imino-12-pyridin-2-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 100822888
(1R,6R,8S,9R)-9-(furan-2-yl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 124579823
(1R,6S,8S,12S)-9-imino-12-(2-methoxyphenyl)-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 124722802
(1R,6R,8S,12S)-9-imino-12-[(E)-prop-1-enyl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 99639399
(1R,6S,8S,12S)-9-imino-12-[(Z)-prop-1-enyl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 124865405
(1R,6R,8S,9S)-9-(4-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 99639432
(1R,6R,8S,12S)-9-imino-12-propan-2-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 99643612
(1R,7R,8R,10R)-13-imino-10-pyridin-2-yl-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 100819092
18-imino-15-propyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3407757

Frequently Asked Questions

What is the IUPAC name of (1R,6R,8S,9R)-9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The IUPAC name of (1R,6R,8S,9R)-9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile (CID 98396204) is (1R,6R,8S,9R)-9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile.
What is the SMILES notation for (1R,6R,8S,9R)-9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The canonical SMILES for (1R,6R,8S,9R)-9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile is [H]/N=C1\O[C@]23CCCC[C@@H]2C(C#N)(C#N)[C@]1(C#N)[C@@H](Cc1ccccc1)O3.
What is the InChIKey of (1R,6R,8S,9R)-9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The InChIKey is MCBJDBNHNDAUID-KTMZALQNSA-N. The full InChI is InChI=1S/C20H18N4O2/c21-11-18(12-22)15-8-4-5-9-20(15)25-16(10-14-6-2-1-3-7-14)19(18,13-23)17(24)26-20/h1-3,6-7,15-16,24H,4-5,8-10H2/b24-17-/t15-,16-,19-,20-/m1/s1.
What are the key properties of (1R,6R,8S,9R)-9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
(1R,6R,8S,9R)-9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile has a molecular weight of 346.39 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,8S,9R)-9-benzyl-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile is sourced from PubChem (CID 98396204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).