ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

C26H29N5O4 — CID 660532

IUPACethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCCCCOc1ccc(C2C3CN(C(=O)OCC)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OC
InChIInChI=1S/C26H29N5O4/c1-4-6-11-35-21-8-7-17(12-22(21)33-3)23-20-14-31(25(32)34-5-2)10-9-18(20)19(13-27)24(30)26(23,15-28)16-29/h7-9,12,20,23H,4-6,10-11,14,30H2,1-3H3
InChIKeyOPNSQROIYSQIMR-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.76
Rot. Bonds7

About ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (PubChem CID 660532) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
PubChem CID660532
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Nameethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCCCCOc1ccc(C2C3CN(C(=O)OCC)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OC
InChIInChI=1S/C26H29N5O4/c1-4-6-11-35-21-8-7-17(12-22(21)33-3)23-20-14-31(25(32)34-5-2)10-9-18(20)19(13-27)24(30)26(23,15-28)16-29/h7-9,12,20,23H,4-6,10-11,14,30H2,1-3H3
InChIKeyOPNSQROIYSQIMR-UHFFFAOYSA-N
XLogP3.76
TPSA145.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.76
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The IUPAC name of ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CID 660532) is ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The canonical SMILES for ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is CCCCOc1ccc(C2C3CN(C(=O)OCC)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OC.
What is the InChIKey of ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The InChIKey is OPNSQROIYSQIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-4-6-11-35-21-8-7-17(12-22(21)33-3)23-20-14-31(25(32)34-5-2)10-9-18(20)19(13-27)24(30)26(23,15-28)16-29/h7-9,12,20,23H,4-6,10-11,14,30H2,1-3H3.
What are the key properties of ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate has a molecular weight of 475.55 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 660532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).