(1R,6S,8S,12S)-9-imino-12-(2-methoxyphenyl)-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile

C20H18N4O3 — CID 124722802

IUPAC(1R,6S,8S,12S)-9-imino-12-(2-methoxyphenyl)-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](c1ccccc1OC)O3
InChIInChI=1S/C20H18N4O3/c1-25-14-7-3-2-6-13(14)16-19(12-23)17(24)27-20(26-16)9-5-4-8-15(20)18(19,10-21)11-22/h2-3,6-7,15-16,24H,4-5,8-9H2,1H3/b24-17-/t15-,16-,19+,20+/m0/s1
InChIKeySQOKEPRIYFHPFR-ODTLUFHJSA-N
MW362.39 g/mol
LogP3.20
Rot. Bonds2

About (1R,6S,8S,12S)-9-imino-12-(2-methoxyphenyl)-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile

(1R,6S,8S,12S)-9-imino-12-(2-methoxyphenyl)-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile (PubChem CID 124722802) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is (1R,6S,8S,12S)-9-imino-12-(2-methoxyphenyl)-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile.

Molecular Properties

Compound Name(1R,6S,8S,12S)-9-imino-12-(2-methoxyphenyl)-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
PubChem CID124722802
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name(1R,6S,8S,12S)-9-imino-12-(2-methoxyphenyl)-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](c1ccccc1OC)O3
InChIInChI=1S/C20H18N4O3/c1-25-14-7-3-2-6-13(14)16-19(12-23)17(24)27-20(26-16)9-5-4-8-15(20)18(19,10-21)11-22/h2-3,6-7,15-16,24H,4-5,8-9H2,1H3/b24-17-/t15-,16-,19+,20+/m0/s1
InChIKeySQOKEPRIYFHPFR-ODTLUFHJSA-N
XLogP3.20
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.20
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 (1R,6S,8S,12S)-9-imino-12-(2-methoxyphenyl)-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile with MolForge

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Related Compounds

(1S,6R,8S,9R)-9-(2,3-dimethoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 11901239
9-imino-12-(3-methoxyphenyl)-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 3551680
(1R,6R,8S,9S)-9-(4-ethoxy-3-methoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 99641787
9-(4-ethoxy-3-methoxyphenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 4586692
12-imino-9-(2,4,5-trimethoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3390045
(1R,6R,7R,9S)-12-imino-9-(3,4,5-trimethoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 98398934
(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,9S)-9-(4-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 99639432
(1S,6R,8S,12S)-9-imino-12-pyridin-4-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 11874387
(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,7R,9S)-12-imino-9-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124535996
(1R,6R,8R,9R)-9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 98346990

Frequently Asked Questions

What is the IUPAC name of (1R,6S,8S,12S)-9-imino-12-(2-methoxyphenyl)-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The IUPAC name of (1R,6S,8S,12S)-9-imino-12-(2-methoxyphenyl)-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile (CID 124722802) is (1R,6S,8S,12S)-9-imino-12-(2-methoxyphenyl)-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile.
What is the SMILES notation for (1R,6S,8S,12S)-9-imino-12-(2-methoxyphenyl)-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The canonical SMILES for (1R,6S,8S,12S)-9-imino-12-(2-methoxyphenyl)-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](c1ccccc1OC)O3.
What is the InChIKey of (1R,6S,8S,12S)-9-imino-12-(2-methoxyphenyl)-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The InChIKey is SQOKEPRIYFHPFR-ODTLUFHJSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-25-14-7-3-2-6-13(14)16-19(12-23)17(24)27-20(26-16)9-5-4-8-15(20)18(19,10-21)11-22/h2-3,6-7,15-16,24H,4-5,8-9H2,1H3/b24-17-/t15-,16-,19+,20+/m0/s1.
What are the key properties of (1R,6S,8S,12S)-9-imino-12-(2-methoxyphenyl)-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
(1R,6S,8S,12S)-9-imino-12-(2-methoxyphenyl)-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile has a molecular weight of 362.39 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,8S,12S)-9-imino-12-(2-methoxyphenyl)-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile is sourced from PubChem (CID 124722802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).