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

C27H31N5O4 — CID 3786193

IUPACethyl 6-amino-5,7,7-tricyano-8-(3-methoxy-4-pentoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCCCCCOc1ccc(C2C3CN(C(=O)OCC)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OC
InChIInChI=1S/C27H31N5O4/c1-4-6-7-12-36-22-9-8-18(13-23(22)34-3)24-21-15-32(26(33)35-5-2)11-10-19(21)20(14-28)25(31)27(24,16-29)17-30/h8-10,13,21,24H,4-7,11-12,15,31H2,1-3H3
InChIKeyWYPVFVITXWTSNR-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.15
Rot. Bonds8

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

ethyl 6-amino-5,7,7-tricyano-8-(3-methoxy-4-pentoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (PubChem CID 3786193) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is ethyl 6-amino-5,7,7-tricyano-8-(3-methoxy-4-pentoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5,7,7-tricyano-8-(3-methoxy-4-pentoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
PubChem CID3786193
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Nameethyl 6-amino-5,7,7-tricyano-8-(3-methoxy-4-pentoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCCCCCOc1ccc(C2C3CN(C(=O)OCC)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OC
InChIInChI=1S/C27H31N5O4/c1-4-6-7-12-36-22-9-8-18(13-23(22)34-3)24-21-15-32(26(33)35-5-2)11-10-19(21)20(14-28)25(31)27(24,16-29)17-30/h8-10,13,21,24H,4-7,11-12,15,31H2,1-3H3
InChIKeyWYPVFVITXWTSNR-UHFFFAOYSA-N
XLogP4.15
TPSA145.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.15
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-5,7,7-tricyano-8-(3-methoxy-4-pentoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The IUPAC name of ethyl 6-amino-5,7,7-tricyano-8-(3-methoxy-4-pentoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CID 3786193) is ethyl 6-amino-5,7,7-tricyano-8-(3-methoxy-4-pentoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 6-amino-5,7,7-tricyano-8-(3-methoxy-4-pentoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The canonical SMILES for ethyl 6-amino-5,7,7-tricyano-8-(3-methoxy-4-pentoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is CCCCCOc1ccc(C2C3CN(C(=O)OCC)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OC.
What is the InChIKey of ethyl 6-amino-5,7,7-tricyano-8-(3-methoxy-4-pentoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The InChIKey is WYPVFVITXWTSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-4-6-7-12-36-22-9-8-18(13-23(22)34-3)24-21-15-32(26(33)35-5-2)11-10-19(21)20(14-28)25(31)27(24,16-29)17-30/h8-10,13,21,24H,4-7,11-12,15,31H2,1-3H3.
What are the key properties of ethyl 6-amino-5,7,7-tricyano-8-(3-methoxy-4-pentoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
ethyl 6-amino-5,7,7-tricyano-8-(3-methoxy-4-pentoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate has a molecular weight of 489.58 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5,7,7-tricyano-8-(3-methoxy-4-pentoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 3786193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).