benzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-(4-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

C26H20N6O4 — CID 6560554

IUPACbenzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-(4-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESN#CC1=C(N)C(C#N)(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CN(C(=O)OCc3ccccc3)CC=C12
InChIInChI=1S/C26H20N6O4/c27-12-21-20-10-11-31(25(33)36-14-17-4-2-1-3-5-17)13-22(20)23(26(15-28,16-29)24(21)30)18-6-8-19(9-7-18)32(34)35/h1-10,22-23H,11,13-14,30H2/t22-,23+/m1/s1
InChIKeyDMERSPWLMYWCRX-PKTZIBPZSA-N
MW480.48 g/mol
LogP3.66
Rot. Bonds4

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

benzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-(4-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (PubChem CID 6560554) has the molecular formula C26H20N6O4 and a molecular weight of 480.48 g/mol. Its IUPAC name is benzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-(4-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-(4-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
PubChem CID6560554
Molecular FormulaC26H20N6O4
Molecular Weight480.48 g/mol
Exact Mass480.15
IUPAC Namebenzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-(4-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESN#CC1=C(N)C(C#N)(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CN(C(=O)OCc3ccccc3)CC=C12
InChIInChI=1S/C26H20N6O4/c27-12-21-20-10-11-31(25(33)36-14-17-4-2-1-3-5-17)13-22(20)23(26(15-28,16-29)24(21)30)18-6-8-19(9-7-18)32(34)35/h1-10,22-23H,11,13-14,30H2/t22-,23+/m1/s1
InChIKeyDMERSPWLMYWCRX-PKTZIBPZSA-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 6-amino-5,7,7-tricyano-8-(3-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 3441587
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 (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-(3-chlorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 40938742
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-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
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 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 (8R,8aS)-6-amino-5,7,7-tricyano-8-(4-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The IUPAC name of benzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-(4-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CID 6560554) is benzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-(4-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
What is the SMILES notation for benzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-(4-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The canonical SMILES for benzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-(4-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is N#CC1=C(N)C(C#N)(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CN(C(=O)OCc3ccccc3)CC=C12.
What is the InChIKey of benzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-(4-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The InChIKey is DMERSPWLMYWCRX-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H20N6O4/c27-12-21-20-10-11-31(25(33)36-14-17-4-2-1-3-5-17)13-22(20)23(26(15-28,16-29)24(21)30)18-6-8-19(9-7-18)32(34)35/h1-10,22-23H,11,13-14,30H2/t22-,23+/m1/s1.
What are the key properties of benzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-(4-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
benzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-(4-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 (8R,8aS)-6-amino-5,7,7-tricyano-8-(4-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 6560554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).