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

C26H20ClN5O2 — CID 40938742

IUPACbenzyl (8R,8aS)-6-amino-8-(3-chlorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESN#CC1=C(N)C(C#N)(C#N)[C@@H](c2cccc(Cl)c2)[C@@H]2CN(C(=O)OCc3ccccc3)CC=C12
InChIInChI=1S/C26H20ClN5O2/c27-19-8-4-7-18(11-19)23-22-13-32(25(33)34-14-17-5-2-1-3-6-17)10-9-20(22)21(12-28)24(31)26(23,15-29)16-30/h1-9,11,22-23H,10,13-14,31H2/t22-,23+/m1/s1
InChIKeyBQMUHWORHIZDNO-PKTZIBPZSA-N
MW469.93 g/mol
LogP4.40
Rot. Bonds3

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

benzyl (8R,8aS)-6-amino-8-(3-chlorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (PubChem CID 40938742) has the molecular formula C26H20ClN5O2 and a molecular weight of 469.93 g/mol. Its IUPAC name is benzyl (8R,8aS)-6-amino-8-(3-chlorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl (8R,8aS)-6-amino-8-(3-chlorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
PubChem CID40938742
Molecular FormulaC26H20ClN5O2
Molecular Weight469.93 g/mol
Exact Mass469.13
IUPAC Namebenzyl (8R,8aS)-6-amino-8-(3-chlorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESN#CC1=C(N)C(C#N)(C#N)[C@@H](c2cccc(Cl)c2)[C@@H]2CN(C(=O)OCc3ccccc3)CC=C12
InChIInChI=1S/C26H20ClN5O2/c27-19-8-4-7-18(11-19)23-22-13-32(25(33)34-14-17-5-2-1-3-6-17)10-9-20(22)21(12-28)24(31)26(23,15-29)16-30/h1-9,11,22-23H,10,13-14,31H2/t22-,23+/m1/s1
InChIKeyBQMUHWORHIZDNO-PKTZIBPZSA-N
XLogP4.40
TPSA126.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (8R,8aS)-6-amino-8-(3-chlorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The IUPAC name of benzyl (8R,8aS)-6-amino-8-(3-chlorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CID 40938742) is benzyl (8R,8aS)-6-amino-8-(3-chlorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
What is the SMILES notation for benzyl (8R,8aS)-6-amino-8-(3-chlorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The canonical SMILES for benzyl (8R,8aS)-6-amino-8-(3-chlorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is N#CC1=C(N)C(C#N)(C#N)[C@@H](c2cccc(Cl)c2)[C@@H]2CN(C(=O)OCc3ccccc3)CC=C12.
What is the InChIKey of benzyl (8R,8aS)-6-amino-8-(3-chlorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The InChIKey is BQMUHWORHIZDNO-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H20ClN5O2/c27-19-8-4-7-18(11-19)23-22-13-32(25(33)34-14-17-5-2-1-3-6-17)10-9-20(22)21(12-28)24(31)26(23,15-29)16-30/h1-9,11,22-23H,10,13-14,31H2/t22-,23+/m1/s1.
What are the key properties of benzyl (8R,8aS)-6-amino-8-(3-chlorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
benzyl (8R,8aS)-6-amino-8-(3-chlorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate has a molecular weight of 469.93 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (8R,8aS)-6-amino-8-(3-chlorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 40938742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).