2-acetyl-6-amino-8-(3-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C21H19N5O2 — CID 3156315

IUPAC2-acetyl-6-amino-8-(3-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCOc1cccc(C2C3CN(C(C)=O)CC=C3C(C#N)=C(N)C2(C#N)C#N)c1
InChIInChI=1S/C21H19N5O2/c1-13(27)26-7-6-16-17(9-22)20(25)21(11-23,12-24)19(18(16)10-26)14-4-3-5-15(8-14)28-2/h3-6,8,18-19H,7,10,25H2,1-2H3
InChIKeyMBCQANQVBIAVQP-UHFFFAOYSA-N
MW373.42 g/mol
LogP1.97
Rot. Bonds2

About 2-acetyl-6-amino-8-(3-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

2-acetyl-6-amino-8-(3-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 3156315) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 2-acetyl-6-amino-8-(3-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name2-acetyl-6-amino-8-(3-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID3156315
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name2-acetyl-6-amino-8-(3-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCOc1cccc(C2C3CN(C(C)=O)CC=C3C(C#N)=C(N)C2(C#N)C#N)c1
InChIInChI=1S/C21H19N5O2/c1-13(27)26-7-6-16-17(9-22)20(25)21(11-23,12-24)19(18(16)10-26)14-4-3-5-15(8-14)28-2/h3-6,8,18-19H,7,10,25H2,1-2H3
InChIKeyMBCQANQVBIAVQP-UHFFFAOYSA-N
XLogP1.97
TPSA126.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 51.97
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 2-acetyl-6-amino-8-(3-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of 2-acetyl-6-amino-8-(3-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 3156315) is 2-acetyl-6-amino-8-(3-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for 2-acetyl-6-amino-8-(3-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for 2-acetyl-6-amino-8-(3-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is COc1cccc(C2C3CN(C(C)=O)CC=C3C(C#N)=C(N)C2(C#N)C#N)c1.
What is the InChIKey of 2-acetyl-6-amino-8-(3-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is MBCQANQVBIAVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-13(27)26-7-6-16-17(9-22)20(25)21(11-23,12-24)19(18(16)10-26)14-4-3-5-15(8-14)28-2/h3-6,8,18-19H,7,10,25H2,1-2H3.
What are the key properties of 2-acetyl-6-amino-8-(3-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
2-acetyl-6-amino-8-(3-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 373.42 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-6-amino-8-(3-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 3156315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).