(1R,6R,8S,12R)-9-imino-12-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile

C22H24N4O2 — CID 98657038

IUPAC(1R,6R,8S,12R)-9-imino-12-[(4S)-4-prop-1-en-2-ylcyclohexen-1-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](C1=CC[C@@H](C(=C)C)CC1)O3
InChIInChI=1S/C22H24N4O2/c1-14(2)15-6-8-16(9-7-15)18-21(13-25)19(26)28-22(27-18)10-4-3-5-17(22)20(21,11-23)12-24/h8,15,17-18,26H,1,3-7,9-10H2,2H3/b26-19-/t15-,17-,18-,21-,22-/m1/s1
InChIKeyLOISBJJFWMKRLS-ZAVKDYDGSA-N
MW376.46 g/mol
LogP4.13
Rot. Bonds2

About (1R,6R,8S,12R)-9-imino-12-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile

(1R,6R,8S,12R)-9-imino-12-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile (PubChem CID 98657038) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is (1R,6R,8S,12R)-9-imino-12-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile.

Molecular Properties

Compound Name(1R,6R,8S,12R)-9-imino-12-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
PubChem CID98657038
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name(1R,6R,8S,12R)-9-imino-12-[(4S)-4-prop-1-en-2-ylcyclohexen-1-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](C1=CC[C@@H](C(=C)C)CC1)O3
InChIInChI=1S/C22H24N4O2/c1-14(2)15-6-8-16(9-7-15)18-21(13-25)19(26)28-22(27-18)10-4-3-5-17(22)20(21,11-23)12-24/h8,15,17-18,26H,1,3-7,9-10H2,2H3/b26-19-/t15-,17-,18-,21-,22-/m1/s1
InChIKeyLOISBJJFWMKRLS-ZAVKDYDGSA-N
XLogP4.13
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.13
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,8S,12R)-9-imino-12-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The IUPAC name of (1R,6R,8S,12R)-9-imino-12-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile (CID 98657038) is (1R,6R,8S,12R)-9-imino-12-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile.
What is the SMILES notation for (1R,6R,8S,12R)-9-imino-12-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The canonical SMILES for (1R,6R,8S,12R)-9-imino-12-[(4S)-4-prop-1-en-2-ylcyclohexen-1-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](C1=CC[C@@H](C(=C)C)CC1)O3.
What is the InChIKey of (1R,6R,8S,12R)-9-imino-12-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The InChIKey is LOISBJJFWMKRLS-ZAVKDYDGSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-14(2)15-6-8-16(9-7-15)18-21(13-25)19(26)28-22(27-18)10-4-3-5-17(22)20(21,11-23)12-24/h8,15,17-18,26H,1,3-7,9-10H2,2H3/b26-19-/t15-,17-,18-,21-,22-/m1/s1.
What are the key properties of (1R,6R,8S,12R)-9-imino-12-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
(1R,6R,8S,12R)-9-imino-12-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile has a molecular weight of 376.46 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,8S,12R)-9-imino-12-[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile is sourced from PubChem (CID 98657038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).