(5S,8R,8aR)-6-imino-2-methyl-8-(5-methylthiophen-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile

C18H17N5S — CID 11861626

IUPAC(5S,8R,8aR)-6-imino-2-methyl-8-(5-methylthiophen-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
SMILES[H]/N=C1\[C@@H](C#N)C2=CCN(C)C[C@@H]2[C@@H](c2ccc(C)s2)C1(C#N)C#N
InChIInChI=1S/C18H17N5S/c1-11-3-4-15(24-11)16-14-8-23(2)6-5-12(14)13(7-19)17(22)18(16,9-20)10-21/h3-5,13-14,16,22H,6,8H2,1-2H3/b22-17+/t13-,14-,16-/m0/s1
InChIKeyQDEQZNYCVDRDAG-AWFBSFIMSA-N
MW335.44 g/mol
LogP2.83
Rot. Bonds1

About (5S,8R,8aR)-6-imino-2-methyl-8-(5-methylthiophen-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile

(5S,8R,8aR)-6-imino-2-methyl-8-(5-methylthiophen-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile (PubChem CID 11861626) has the molecular formula C18H17N5S and a molecular weight of 335.44 g/mol. Its IUPAC name is (5S,8R,8aR)-6-imino-2-methyl-8-(5-methylthiophen-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(5S,8R,8aR)-6-imino-2-methyl-8-(5-methylthiophen-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
PubChem CID11861626
Molecular FormulaC18H17N5S
Molecular Weight335.44 g/mol
Exact Mass335.12
IUPAC Name(5S,8R,8aR)-6-imino-2-methyl-8-(5-methylthiophen-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
SMILES[H]/N=C1\[C@@H](C#N)C2=CCN(C)C[C@@H]2[C@@H](c2ccc(C)s2)C1(C#N)C#N
InChIInChI=1S/C18H17N5S/c1-11-3-4-15(24-11)16-14-8-23(2)6-5-12(14)13(7-19)17(22)18(16,9-20)10-21/h3-5,13-14,16,22H,6,8H2,1-2H3/b22-17+/t13-,14-,16-/m0/s1
InChIKeyQDEQZNYCVDRDAG-AWFBSFIMSA-N
XLogP2.83
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (5S,8R,8aR)-6-imino-2-methyl-8-(5-methylthiophen-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (5S,8R,8aR)-6-imino-2-methyl-8-(5-methylthiophen-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile (CID 11861626) is (5S,8R,8aR)-6-imino-2-methyl-8-(5-methylthiophen-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (5S,8R,8aR)-6-imino-2-methyl-8-(5-methylthiophen-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (5S,8R,8aR)-6-imino-2-methyl-8-(5-methylthiophen-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile is [H]/N=C1\[C@@H](C#N)C2=CCN(C)C[C@@H]2[C@@H](c2ccc(C)s2)C1(C#N)C#N.
What is the InChIKey of (5S,8R,8aR)-6-imino-2-methyl-8-(5-methylthiophen-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
The InChIKey is QDEQZNYCVDRDAG-AWFBSFIMSA-N. The full InChI is InChI=1S/C18H17N5S/c1-11-3-4-15(24-11)16-14-8-23(2)6-5-12(14)13(7-19)17(22)18(16,9-20)10-21/h3-5,13-14,16,22H,6,8H2,1-2H3/b22-17+/t13-,14-,16-/m0/s1.
What are the key properties of (5S,8R,8aR)-6-imino-2-methyl-8-(5-methylthiophen-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile?
(5S,8R,8aR)-6-imino-2-methyl-8-(5-methylthiophen-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile has a molecular weight of 335.44 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,8aR)-6-imino-2-methyl-8-(5-methylthiophen-2-yl)-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 11861626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).