(1S,6R,8S,12S)-9-imino-12-pyridin-4-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile

C18H15N5O2 — CID 11874387

IUPAC(1S,6R,8S,12S)-9-imino-12-pyridin-4-yl-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](c1ccncc1)O3
InChIInChI=1S/C18H15N5O2/c19-9-16(10-20)13-3-1-2-6-18(13)24-14(12-4-7-23-8-5-12)17(16,11-21)15(22)25-18/h4-5,7-8,13-14,22H,1-3,6H2/b22-15-/t13-,14+,17-,18+/m1/s1
InChIKeyCVUIEDKBCHRKOC-JYOXMMODSA-N
MW333.35 g/mol
LogP2.59
Rot. Bonds1

About (1S,6R,8S,12S)-9-imino-12-pyridin-4-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile

(1S,6R,8S,12S)-9-imino-12-pyridin-4-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile (PubChem CID 11874387) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is (1S,6R,8S,12S)-9-imino-12-pyridin-4-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile.

Molecular Properties

Compound Name(1S,6R,8S,12S)-9-imino-12-pyridin-4-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
PubChem CID11874387
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC Name(1S,6R,8S,12S)-9-imino-12-pyridin-4-yl-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](c1ccncc1)O3
InChIInChI=1S/C18H15N5O2/c19-9-16(10-20)13-3-1-2-6-18(13)24-14(12-4-7-23-8-5-12)17(16,11-21)15(22)25-18/h4-5,7-8,13-14,22H,1-3,6H2/b22-15-/t13-,14+,17-,18+/m1/s1
InChIKeyCVUIEDKBCHRKOC-JYOXMMODSA-N
XLogP2.59
TPSA126.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.59
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 (1S,6R,8S,12S)-9-imino-12-pyridin-4-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile with MolForge

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Related Compounds

(1R,6S,7R,9R)-12-imino-9-pyridin-4-yl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124643671
14-imino-11-pyridin-4-yl-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
CID 3404885
9-imino-12-pyridin-3-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 3481788
(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,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,8R,9R)-9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 98346990
9-imino-12-(3-methoxyphenyl)-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 3551680
(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,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,7S,9S)-12-imino-9-pyridin-3-yl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 7081393
(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,6S,7R,9R)-9-(4-bromophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124775057

Frequently Asked Questions

What is the IUPAC name of (1S,6R,8S,12S)-9-imino-12-pyridin-4-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The IUPAC name of (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) is (1S,6R,8S,12S)-9-imino-12-pyridin-4-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile.
What is the SMILES notation for (1S,6R,8S,12S)-9-imino-12-pyridin-4-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The canonical SMILES for (1S,6R,8S,12S)-9-imino-12-pyridin-4-yl-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](c1ccncc1)O3.
What is the InChIKey of (1S,6R,8S,12S)-9-imino-12-pyridin-4-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The InChIKey is CVUIEDKBCHRKOC-JYOXMMODSA-N. The full InChI is InChI=1S/C18H15N5O2/c19-9-16(10-20)13-3-1-2-6-18(13)24-14(12-4-7-23-8-5-12)17(16,11-21)15(22)25-18/h4-5,7-8,13-14,22H,1-3,6H2/b22-15-/t13-,14+,17-,18+/m1/s1.
What are the key properties of (1S,6R,8S,12S)-9-imino-12-pyridin-4-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
(1S,6R,8S,12S)-9-imino-12-pyridin-4-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile has a molecular weight of 333.35 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,8S,12S)-9-imino-12-pyridin-4-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile is sourced from PubChem (CID 11874387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).