6-amino-8-(2,5-dimethoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C23H25N5O2 — CID 651025

IUPAC6-amino-8-(2,5-dimethoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cc(OC)ccc3OC)C2C1
InChIInChI=1S/C23H25N5O2/c1-4-8-28-9-7-16-18(11-24)22(27)23(13-25,14-26)21(19(16)12-28)17-10-15(29-2)5-6-20(17)30-3/h5-7,10,19,21H,4,8-9,12,27H2,1-3H3
InChIKeyCRPJFFCFQDTCKF-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.84
Rot. Bonds5

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

6-amino-8-(2,5-dimethoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 651025) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 6-amino-8-(2,5-dimethoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name6-amino-8-(2,5-dimethoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID651025
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name6-amino-8-(2,5-dimethoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cc(OC)ccc3OC)C2C1
InChIInChI=1S/C23H25N5O2/c1-4-8-28-9-7-16-18(11-24)22(27)23(13-25,14-26)21(19(16)12-28)17-10-15(29-2)5-6-20(17)30-3/h5-7,10,19,21H,4,8-9,12,27H2,1-3H3
InChIKeyCRPJFFCFQDTCKF-UHFFFAOYSA-N
XLogP2.84
TPSA119.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-8-(2,5-dimethoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of 6-amino-8-(2,5-dimethoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 651025) is 6-amino-8-(2,5-dimethoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for 6-amino-8-(2,5-dimethoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for 6-amino-8-(2,5-dimethoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cc(OC)ccc3OC)C2C1.
What is the InChIKey of 6-amino-8-(2,5-dimethoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is CRPJFFCFQDTCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-4-8-28-9-7-16-18(11-24)22(27)23(13-25,14-26)21(19(16)12-28)17-10-15(29-2)5-6-20(17)30-3/h5-7,10,19,21H,4,8-9,12,27H2,1-3H3.
What are the key properties of 6-amino-8-(2,5-dimethoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
6-amino-8-(2,5-dimethoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 403.49 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(2,5-dimethoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 651025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).