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

C29H26N6O5 — CID 23762420

IUPACbenzyl (8R,8aS)-6-amino-8-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5,7,7-tricyano-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)ccc1OCC(N)=O
InChIInChI=1S/C29H26N6O5/c1-38-24-11-19(7-8-23(24)39-15-25(33)36)26-22-13-35(28(37)40-14-18-5-3-2-4-6-18)10-9-20(22)21(12-30)27(34)29(26,16-31)17-32/h2-9,11,22,26H,10,13-15,34H2,1H3,(H2,33,36)/t22-,26+/m1/s1
InChIKeyKXNGDQNIZWXBAE-GJZUVCINSA-N
MW538.56 g/mol
LogP2.62
Rot. Bonds7

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

benzyl (8R,8aS)-6-amino-8-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (PubChem CID 23762420) has the molecular formula C29H26N6O5 and a molecular weight of 538.56 g/mol. Its IUPAC name is benzyl (8R,8aS)-6-amino-8-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl (8R,8aS)-6-amino-8-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
PubChem CID23762420
Molecular FormulaC29H26N6O5
Molecular Weight538.56 g/mol
Exact Mass538.20
IUPAC Namebenzyl (8R,8aS)-6-amino-8-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5,7,7-tricyano-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)ccc1OCC(N)=O
InChIInChI=1S/C29H26N6O5/c1-38-24-11-19(7-8-23(24)39-15-25(33)36)26-22-13-35(28(37)40-14-18-5-3-2-4-6-18)10-9-20(22)21(12-30)27(34)29(26,16-31)17-32/h2-9,11,22,26H,10,13-15,34H2,1H3,(H2,33,36)/t22-,26+/m1/s1
InChIKeyKXNGDQNIZWXBAE-GJZUVCINSA-N
XLogP2.62
TPSA188.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl (8R,8aS)-6-amino-8-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (8R,8aS)-6-amino-8-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The IUPAC name of 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) is benzyl (8R,8aS)-6-amino-8-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
What is the SMILES notation for benzyl (8R,8aS)-6-amino-8-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The canonical SMILES for benzyl (8R,8aS)-6-amino-8-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5,7,7-tricyano-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)ccc1OCC(N)=O.
What is the InChIKey of benzyl (8R,8aS)-6-amino-8-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The InChIKey is KXNGDQNIZWXBAE-GJZUVCINSA-N. The full InChI is InChI=1S/C29H26N6O5/c1-38-24-11-19(7-8-23(24)39-15-25(33)36)26-22-13-35(28(37)40-14-18-5-3-2-4-6-18)10-9-20(22)21(12-30)27(34)29(26,16-31)17-32/h2-9,11,22,26H,10,13-15,34H2,1H3,(H2,33,36)/t22-,26+/m1/s1.
What are the key properties of benzyl (8R,8aS)-6-amino-8-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
benzyl (8R,8aS)-6-amino-8-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate has a molecular weight of 538.56 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (8R,8aS)-6-amino-8-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 23762420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).