6-amino-8-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol

C25H31N5O3 — CID 44657936

IUPAC6-amino-8-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol
SMILESCCO.COc1ccc(C2C3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OC
InChIInChI=1S/C23H25N5O2.C2H6O/c1-14(2)28-8-7-16-17(10-24)22(27)23(12-25,13-26)21(18(16)11-28)15-5-6-19(29-3)20(9-15)30-4;1-2-3/h5-7,9,14,18,21H,8,11,27H2,1-4H3;3H,2H2,1H3
InChIKeyGVPXNFQZNGVNHV-UHFFFAOYSA-N
MW449.56 g/mol
LogP2.84
Rot. Bonds4

About 6-amino-8-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol

6-amino-8-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol (PubChem CID 44657936) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 6-amino-8-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol.

Molecular Properties

Compound Name6-amino-8-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol
PubChem CID44657936
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name6-amino-8-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol
SMILESCCO.COc1ccc(C2C3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OC
InChIInChI=1S/C23H25N5O2.C2H6O/c1-14(2)28-8-7-16-17(10-24)22(27)23(12-25,13-26)21(18(16)11-28)15-5-6-19(29-3)20(9-15)30-4;1-2-3/h5-7,9,14,18,21H,8,11,27H2,1-4H3;3H,2H2,1H3
InChIKeyGVPXNFQZNGVNHV-UHFFFAOYSA-N
XLogP2.84
TPSA139.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 4301590
(8R,8aR)-6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 1215505
6-amino-8-(4-fluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol
CID 126476312
(8S,8aR)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol
CID 56951908
(8S,8aR)-6-amino-8-(3-ethoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6348413
(8S,8aR)-6-amino-8-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 1215423
(8aR)-6-amino-8-(4-fluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 23007351
(8S,8aR)-6-amino-2-ethyl-8-(3-methoxy-4-propoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6352048
(8S,8aR)-6-amino-8-(2-methoxynaphthalen-1-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 1002447
(8R,8aS)-6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 93048902
(8R,8aS)-6-amino-8-(4-methoxynaphthalen-1-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 28558986
(4S,4aS)-2-amino-4-(3,4-dimethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 1237904

Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol?
The IUPAC name of 6-amino-8-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol (CID 44657936) is 6-amino-8-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol.
What is the SMILES notation for 6-amino-8-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol?
The canonical SMILES for 6-amino-8-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol is CCO.COc1ccc(C2C3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OC.
What is the InChIKey of 6-amino-8-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol?
The InChIKey is GVPXNFQZNGVNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2.C2H6O/c1-14(2)28-8-7-16-17(10-24)22(27)23(12-25,13-26)21(18(16)11-28)15-5-6-19(29-3)20(9-15)30-4;1-2-3/h5-7,9,14,18,21H,8,11,27H2,1-4H3;3H,2H2,1H3.
What are the key properties of 6-amino-8-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol?
6-amino-8-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol has a molecular weight of 449.56 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol is sourced from PubChem (CID 44657936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).