6-amino-2-ethyl-8-(4-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C25H23N5O — CID 3154772

IUPAC6-amino-2-ethyl-8-(4-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccc(OC)c4ccccc34)C2C1
InChIInChI=1S/C25H23N5O/c1-3-30-11-10-17-20(12-26)24(29)25(14-27,15-28)23(21(17)13-30)19-8-9-22(31-2)18-7-5-4-6-16(18)19/h4-10,21,23H,3,11,13,29H2,1-2H3
InChIKeyYZNVIFHBOJGBEE-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.59
Rot. Bonds3

About 6-amino-2-ethyl-8-(4-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

6-amino-2-ethyl-8-(4-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 3154772) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is 6-amino-2-ethyl-8-(4-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name6-amino-2-ethyl-8-(4-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID3154772
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC Name6-amino-2-ethyl-8-(4-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccc(OC)c4ccccc34)C2C1
InChIInChI=1S/C25H23N5O/c1-3-30-11-10-17-20(12-26)24(29)25(14-27,15-28)23(21(17)13-30)19-8-9-22(31-2)18-7-5-4-6-16(18)19/h4-10,21,23H,3,11,13,29H2,1-2H3
InChIKeyYZNVIFHBOJGBEE-UHFFFAOYSA-N
XLogP3.59
TPSA109.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.59
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 6-amino-2-ethyl-8-(4-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of 6-amino-2-ethyl-8-(4-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 3154772) is 6-amino-2-ethyl-8-(4-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for 6-amino-2-ethyl-8-(4-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for 6-amino-2-ethyl-8-(4-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccc(OC)c4ccccc34)C2C1.
What is the InChIKey of 6-amino-2-ethyl-8-(4-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is YZNVIFHBOJGBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O/c1-3-30-11-10-17-20(12-26)24(29)25(14-27,15-28)23(21(17)13-30)19-8-9-22(31-2)18-7-5-4-6-16(18)19/h4-10,21,23H,3,11,13,29H2,1-2H3.
What are the key properties of 6-amino-2-ethyl-8-(4-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
6-amino-2-ethyl-8-(4-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 409.49 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-ethyl-8-(4-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 3154772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).