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

C28H23N5O5 — CID 35209002

IUPACbenzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCOc1cc([C@@H]2[C@@H]3CN(C(=O)OCc4ccccc4)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc2c1OCO2
InChIInChI=1S/C28H23N5O5/c1-35-22-9-18(10-23-25(22)38-16-37-23)24-21-12-33(27(34)36-13-17-5-3-2-4-6-17)8-7-19(21)20(11-29)26(32)28(24,14-30)15-31/h2-7,9-10,21,24H,8,12-13,16,32H2,1H3/t21-,24-/m1/s1
InChIKeyNEVQIXZWCJANKD-ZJSXRUAMSA-N
MW509.52 g/mol
LogP3.49
Rot. Bonds4

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

benzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (PubChem CID 35209002) has the molecular formula C28H23N5O5 and a molecular weight of 509.52 g/mol. Its IUPAC name is benzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
PubChem CID35209002
Molecular FormulaC28H23N5O5
Molecular Weight509.52 g/mol
Exact Mass509.17
IUPAC Namebenzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCOc1cc([C@@H]2[C@@H]3CN(C(=O)OCc4ccccc4)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc2c1OCO2
InChIInChI=1S/C28H23N5O5/c1-35-22-9-18(10-23-25(22)38-16-37-23)24-21-12-33(27(34)36-13-17-5-3-2-4-6-17)8-7-19(21)20(11-29)26(32)28(24,14-30)15-31/h2-7,9-10,21,24H,8,12-13,16,32H2,1H3/t21-,24-/m1/s1
InChIKeyNEVQIXZWCJANKD-ZJSXRUAMSA-N
XLogP3.49
TPSA154.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The IUPAC name of 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) is benzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
What is the SMILES notation for benzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The canonical SMILES for benzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is COc1cc([C@@H]2[C@@H]3CN(C(=O)OCc4ccccc4)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc2c1OCO2.
What is the InChIKey of benzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The InChIKey is NEVQIXZWCJANKD-ZJSXRUAMSA-N. The full InChI is InChI=1S/C28H23N5O5/c1-35-22-9-18(10-23-25(22)38-16-37-23)24-21-12-33(27(34)36-13-17-5-3-2-4-6-17)8-7-19(21)20(11-29)26(32)28(24,14-30)15-31/h2-7,9-10,21,24H,8,12-13,16,32H2,1H3/t21-,24-/m1/s1.
What are the key properties of benzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
benzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate has a molecular weight of 509.52 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(7-methoxy-1,3-benzodioxol-5-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 35209002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).