(8R,8aR)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C17H14N6O2S — CID 6354123

IUPAC(8R,8aR)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc([N+](=O)[O-])s3)[C@H]2C1
InChIInChI=1S/C17H14N6O2S/c1-22-5-4-10-11(6-18)16(21)17(8-19,9-20)15(12(10)7-22)13-2-3-14(26-13)23(24)25/h2-4,12,15H,5,7,21H2,1H3/t12-,15-/m0/s1
InChIKeyHUFASBBJGJDBAN-WFASDCNBSA-N
MW366.41 g/mol
LogP2.01
Rot. Bonds2

About (8R,8aR)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

(8R,8aR)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 6354123) has the molecular formula C17H14N6O2S and a molecular weight of 366.41 g/mol. Its IUPAC name is (8R,8aR)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aR)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID6354123
Molecular FormulaC17H14N6O2S
Molecular Weight366.41 g/mol
Exact Mass366.09
IUPAC Name(8R,8aR)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc([N+](=O)[O-])s3)[C@H]2C1
InChIInChI=1S/C17H14N6O2S/c1-22-5-4-10-11(6-18)16(21)17(8-19,9-20)15(12(10)7-22)13-2-3-14(26-13)23(24)25/h2-4,12,15H,5,7,21H2,1H3/t12-,15-/m0/s1
InChIKeyHUFASBBJGJDBAN-WFASDCNBSA-N
XLogP2.01
TPSA143.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8R,8aR)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8R,8aR)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 6354123) is (8R,8aR)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8R,8aR)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8R,8aR)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc([N+](=O)[O-])s3)[C@H]2C1.
What is the InChIKey of (8R,8aR)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is HUFASBBJGJDBAN-WFASDCNBSA-N. The full InChI is InChI=1S/C17H14N6O2S/c1-22-5-4-10-11(6-18)16(21)17(8-19,9-20)15(12(10)7-22)13-2-3-14(26-13)23(24)25/h2-4,12,15H,5,7,21H2,1H3/t12-,15-/m0/s1.
What are the key properties of (8R,8aR)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8R,8aR)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 366.41 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aR)-6-amino-2-methyl-8-(5-nitrothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 6354123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).