(8R,8aS)-6-amino-2-benzyl-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C29H29N5O2 — CID 51651014

IUPAC(8R,8aS)-6-amino-2-benzyl-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCOc1ccc([C@H]2[C@@H]3CN(Cc4ccccc4)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OCC
InChIInChI=1S/C29H29N5O2/c1-3-35-25-11-10-21(14-26(25)36-4-2)27-24-17-34(16-20-8-6-5-7-9-20)13-12-22(24)23(15-30)28(33)29(27,18-31)19-32/h5-12,14,24,27H,3-4,13,16-17,33H2,1-2H3/t24-,27+/m1/s1
InChIKeyJMKNFYDGWNBPMC-SQHAQQRYSA-N
MW479.58 g/mol
LogP4.41
Rot. Bonds7

About (8R,8aS)-6-amino-2-benzyl-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

(8R,8aS)-6-amino-2-benzyl-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 51651014) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is (8R,8aS)-6-amino-2-benzyl-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aS)-6-amino-2-benzyl-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID51651014
Molecular FormulaC29H29N5O2
Molecular Weight479.58 g/mol
Exact Mass479.23
IUPAC Name(8R,8aS)-6-amino-2-benzyl-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCOc1ccc([C@H]2[C@@H]3CN(Cc4ccccc4)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OCC
InChIInChI=1S/C29H29N5O2/c1-3-35-25-11-10-21(14-26(25)36-4-2)27-24-17-34(16-20-8-6-5-7-9-20)13-12-22(24)23(15-30)28(33)29(27,18-31)19-32/h5-12,14,24,27H,3-4,13,16-17,33H2,1-2H3/t24-,27+/m1/s1
InChIKeyJMKNFYDGWNBPMC-SQHAQQRYSA-N
XLogP4.41
TPSA119.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.41
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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Related Compounds

6-amino-8-(3-ethoxy-4-propan-2-yloxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 4570920
(8R,8aS)-6-amino-2-benzyl-8-(3-chlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 93003054
(8R,8aS)-6-amino-2-benzyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 93050824
(8S,8aR)-6-amino-8-(3-ethoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6348413
methyl 4-[(8S,8aR)-6-amino-2-benzyl-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate
CID 11838473
(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-(3-ethoxy-4-propan-2-yloxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6356712
(8R,8aS)-6-amino-2-benzyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6581631
(8R,8aR)-6-amino-2-benzyl-8-(2-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6352046
(8R,8aS)-6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 93048902
ethyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1386322
ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 6562821

Frequently Asked Questions

What is the IUPAC name of (8R,8aS)-6-amino-2-benzyl-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8R,8aS)-6-amino-2-benzyl-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 51651014) is (8R,8aS)-6-amino-2-benzyl-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8R,8aS)-6-amino-2-benzyl-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8R,8aS)-6-amino-2-benzyl-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CCOc1ccc([C@H]2[C@@H]3CN(Cc4ccccc4)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OCC.
What is the InChIKey of (8R,8aS)-6-amino-2-benzyl-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is JMKNFYDGWNBPMC-SQHAQQRYSA-N. The full InChI is InChI=1S/C29H29N5O2/c1-3-35-25-11-10-21(14-26(25)36-4-2)27-24-17-34(16-20-8-6-5-7-9-20)13-12-22(24)23(15-30)28(33)29(27,18-31)19-32/h5-12,14,24,27H,3-4,13,16-17,33H2,1-2H3/t24-,27+/m1/s1.
What are the key properties of (8R,8aS)-6-amino-2-benzyl-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8R,8aS)-6-amino-2-benzyl-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 479.58 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aS)-6-amino-2-benzyl-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 51651014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).