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

C25H21N5O2 — CID 665284

IUPAC(8S,8aR)-2-acetyl-6-amino-8-(4-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCOc1ccc([C@@H]2[C@H]3CN(C(C)=O)CC=C3C(C#N)=C(N)C2(C#N)C#N)c2ccccc12
InChIInChI=1S/C25H21N5O2/c1-15(31)30-10-9-17-20(11-26)24(29)25(13-27,14-28)23(21(17)12-30)19-7-8-22(32-2)18-6-4-3-5-16(18)19/h3-9,21,23H,10,12,29H2,1-2H3/t21-,23+/m0/s1
InChIKeyJKQGNOSEFIWBII-JTHBVZDNSA-N
MW423.48 g/mol
LogP3.12
Rot. Bonds2

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

(8S,8aR)-2-acetyl-6-amino-8-(4-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 665284) has the molecular formula C25H21N5O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is (8S,8aR)-2-acetyl-6-amino-8-(4-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aR)-2-acetyl-6-amino-8-(4-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID665284
Molecular FormulaC25H21N5O2
Molecular Weight423.48 g/mol
Exact Mass423.17
IUPAC Name(8S,8aR)-2-acetyl-6-amino-8-(4-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCOc1ccc([C@@H]2[C@H]3CN(C(C)=O)CC=C3C(C#N)=C(N)C2(C#N)C#N)c2ccccc12
InChIInChI=1S/C25H21N5O2/c1-15(31)30-10-9-17-20(11-26)24(29)25(13-27,14-28)23(21(17)12-30)19-7-8-22(32-2)18-6-4-3-5-16(18)19/h3-9,21,23H,10,12,29H2,1-2H3/t21-,23+/m0/s1
InChIKeyJKQGNOSEFIWBII-JTHBVZDNSA-N
XLogP3.12
TPSA126.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.12
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 (8S,8aR)-2-acetyl-6-amino-8-(4-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8S,8aR)-2-acetyl-6-amino-8-(4-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 665284) is (8S,8aR)-2-acetyl-6-amino-8-(4-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8S,8aR)-2-acetyl-6-amino-8-(4-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8S,8aR)-2-acetyl-6-amino-8-(4-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is COc1ccc([C@@H]2[C@H]3CN(C(C)=O)CC=C3C(C#N)=C(N)C2(C#N)C#N)c2ccccc12.
What is the InChIKey of (8S,8aR)-2-acetyl-6-amino-8-(4-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is JKQGNOSEFIWBII-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H21N5O2/c1-15(31)30-10-9-17-20(11-26)24(29)25(13-27,14-28)23(21(17)12-30)19-7-8-22(32-2)18-6-4-3-5-16(18)19/h3-9,21,23H,10,12,29H2,1-2H3/t21-,23+/m0/s1.
What are the key properties of (8S,8aR)-2-acetyl-6-amino-8-(4-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8S,8aR)-2-acetyl-6-amino-8-(4-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 423.48 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aR)-2-acetyl-6-amino-8-(4-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 665284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).