(8R,8aR)-6-amino-8-pyridin-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile

C17H13N5O — CID 1089693

IUPAC(8R,8aR)-6-amino-8-pyridin-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@@H](c2cccnc2)[C@H]2COCC=C12
InChIInChI=1S/C17H13N5O/c18-6-13-12-3-5-23-8-14(12)15(11-2-1-4-22-7-11)17(9-19,10-20)16(13)21/h1-4,7,14-15H,5,8,21H2/t14-,15-/m0/s1
InChIKeyOHNMABALIOWWMV-GJZGRUSLSA-N
MW303.32 g/mol
LogP1.52
Rot. Bonds1

About (8R,8aR)-6-amino-8-pyridin-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile

(8R,8aR)-6-amino-8-pyridin-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile (PubChem CID 1089693) has the molecular formula C17H13N5O and a molecular weight of 303.32 g/mol. Its IUPAC name is (8R,8aR)-6-amino-8-pyridin-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aR)-6-amino-8-pyridin-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile
PubChem CID1089693
Molecular FormulaC17H13N5O
Molecular Weight303.32 g/mol
Exact Mass303.11
IUPAC Name(8R,8aR)-6-amino-8-pyridin-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@@H](c2cccnc2)[C@H]2COCC=C12
InChIInChI=1S/C17H13N5O/c18-6-13-12-3-5-23-8-14(12)15(11-2-1-4-22-7-11)17(9-19,10-20)16(13)21/h1-4,7,14-15H,5,8,21H2/t14-,15-/m0/s1
InChIKeyOHNMABALIOWWMV-GJZGRUSLSA-N
XLogP1.52
TPSA119.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8R,8aR)-6-amino-8-pyridin-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile?
The IUPAC name of (8R,8aR)-6-amino-8-pyridin-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile (CID 1089693) is (8R,8aR)-6-amino-8-pyridin-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile.
What is the SMILES notation for (8R,8aR)-6-amino-8-pyridin-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile?
The canonical SMILES for (8R,8aR)-6-amino-8-pyridin-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)[C@@H](c2cccnc2)[C@H]2COCC=C12.
What is the InChIKey of (8R,8aR)-6-amino-8-pyridin-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile?
The InChIKey is OHNMABALIOWWMV-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H13N5O/c18-6-13-12-3-5-23-8-14(12)15(11-2-1-4-22-7-11)17(9-19,10-20)16(13)21/h1-4,7,14-15H,5,8,21H2/t14-,15-/m0/s1.
What are the key properties of (8R,8aR)-6-amino-8-pyridin-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile?
(8R,8aR)-6-amino-8-pyridin-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile has a molecular weight of 303.32 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aR)-6-amino-8-pyridin-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile is sourced from PubChem (CID 1089693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).