benzyl 6-amino-5,7,7-tricyano-8-(3-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

C26H20N6O4 — CID 3441587

IUPACbenzyl 6-amino-5,7,7-tricyano-8-(3-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESN#CC1=C(N)C(C#N)(C#N)C(c2cccc([N+](=O)[O-])c2)C2CN(C(=O)OCc3ccccc3)CC=C12
InChIInChI=1S/C26H20N6O4/c27-12-21-20-9-10-31(25(33)36-14-17-5-2-1-3-6-17)13-22(20)23(26(15-28,16-29)24(21)30)18-7-4-8-19(11-18)32(34)35/h1-9,11,22-23H,10,13-14,30H2
InChIKeyRGNJDPOTBZWDPG-UHFFFAOYSA-N
MW480.48 g/mol
LogP3.66
Rot. Bonds4

About benzyl 6-amino-5,7,7-tricyano-8-(3-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

benzyl 6-amino-5,7,7-tricyano-8-(3-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (PubChem CID 3441587) has the molecular formula C26H20N6O4 and a molecular weight of 480.48 g/mol. Its IUPAC name is benzyl 6-amino-5,7,7-tricyano-8-(3-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-amino-5,7,7-tricyano-8-(3-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
PubChem CID3441587
Molecular FormulaC26H20N6O4
Molecular Weight480.48 g/mol
Exact Mass480.15
IUPAC Namebenzyl 6-amino-5,7,7-tricyano-8-(3-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESN#CC1=C(N)C(C#N)(C#N)C(c2cccc([N+](=O)[O-])c2)C2CN(C(=O)OCc3ccccc3)CC=C12
InChIInChI=1S/C26H20N6O4/c27-12-21-20-9-10-31(25(33)36-14-17-5-2-1-3-6-17)13-22(20)23(26(15-28,16-29)24(21)30)18-7-4-8-19(11-18)32(34)35/h1-9,11,22-23H,10,13-14,30H2
InChIKeyRGNJDPOTBZWDPG-UHFFFAOYSA-N
XLogP3.66
TPSA170.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-8-(3-chlorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 40938742
benzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1089685
benzyl (8S,8aR)-6-amino-5,7,7-tricyano-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 658388
benzyl 6-amino-5,7,7-tricyano-8-(2,6-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 3602560
benzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethoxy)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 92509007
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
ethyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1386322
ethyl (8S,8aS)-6-amino-8-(3-bromophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1215578
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,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 6-amino-5,7,7-tricyano-8-(3-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The IUPAC name of benzyl 6-amino-5,7,7-tricyano-8-(3-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CID 3441587) is benzyl 6-amino-5,7,7-tricyano-8-(3-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 6-amino-5,7,7-tricyano-8-(3-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The canonical SMILES for benzyl 6-amino-5,7,7-tricyano-8-(3-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is N#CC1=C(N)C(C#N)(C#N)C(c2cccc([N+](=O)[O-])c2)C2CN(C(=O)OCc3ccccc3)CC=C12.
What is the InChIKey of benzyl 6-amino-5,7,7-tricyano-8-(3-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The InChIKey is RGNJDPOTBZWDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O4/c27-12-21-20-9-10-31(25(33)36-14-17-5-2-1-3-6-17)13-22(20)23(26(15-28,16-29)24(21)30)18-7-4-8-19(11-18)32(34)35/h1-9,11,22-23H,10,13-14,30H2.
What are the key properties of benzyl 6-amino-5,7,7-tricyano-8-(3-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
benzyl 6-amino-5,7,7-tricyano-8-(3-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate has a molecular weight of 480.48 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-amino-5,7,7-tricyano-8-(3-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 3441587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).