benzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

C25H20N6O2 — CID 1089685

IUPACbenzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESN#CC1=C(N)C(C#N)(C#N)[C@H](c2ccncc2)[C@@H]2CN(C(=O)OCc3ccccc3)CC=C12
InChIInChI=1S/C25H20N6O2/c26-12-20-19-8-11-31(24(32)33-14-17-4-2-1-3-5-17)13-21(19)22(18-6-9-30-10-7-18)25(15-27,16-28)23(20)29/h1-10,21-22H,11,13-14,29H2/t21-,22-/m1/s1
InChIKeyFRBMZJZAGOSBMK-FGZHOGPDSA-N
MW436.48 g/mol
LogP3.14
Rot. Bonds3

About benzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

benzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (PubChem CID 1089685) has the molecular formula C25H20N6O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is benzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
PubChem CID1089685
Molecular FormulaC25H20N6O2
Molecular Weight436.48 g/mol
Exact Mass436.16
IUPAC Namebenzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESN#CC1=C(N)C(C#N)(C#N)[C@H](c2ccncc2)[C@@H]2CN(C(=O)OCc3ccccc3)CC=C12
InChIInChI=1S/C25H20N6O2/c26-12-20-19-8-11-31(24(32)33-14-17-4-2-1-3-5-17)13-21(19)22(18-6-9-30-10-7-18)25(15-27,16-28)23(20)29/h1-10,21-22H,11,13-14,29H2/t21-,22-/m1/s1
InChIKeyFRBMZJZAGOSBMK-FGZHOGPDSA-N
XLogP3.14
TPSA139.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.14
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

benzyl (8S,8aR)-6-amino-5,7,7-tricyano-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 658388
benzyl (8R,8aS)-6-amino-8-(3-chlorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 40938742
benzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-(4-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 6560554
benzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 92509007
benzyl 6-amino-5,7,7-tricyano-8-(2,6-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 3602560
benzyl 6-amino-5,7,7-tricyano-8-(3-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 3441587
benzyl (8R,8aS)-6-amino-8-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 23762420
benzyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2,5-dimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 11838469
benzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 35209002
ethyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1386322
ethyl 6-amino-5,7,7-tricyano-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 3154748
ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4-difluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 6547719

Frequently Asked Questions

What is the IUPAC name of benzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The IUPAC name of benzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CID 1089685) is benzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
What is the SMILES notation for benzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The canonical SMILES for benzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is N#CC1=C(N)C(C#N)(C#N)[C@H](c2ccncc2)[C@@H]2CN(C(=O)OCc3ccccc3)CC=C12.
What is the InChIKey of benzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The InChIKey is FRBMZJZAGOSBMK-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H20N6O2/c26-12-20-19-8-11-31(24(32)33-14-17-4-2-1-3-5-17)13-21(19)22(18-6-9-30-10-7-18)25(15-27,16-28)23(20)29/h1-10,21-22H,11,13-14,29H2/t21-,22-/m1/s1.
What are the key properties of benzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
benzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate has a molecular weight of 436.48 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 1089685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).