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

C29H27N5O4 — CID 1386322

IUPACethyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc(OCc4ccccc4)c(OC)c3)[C@@H]2C1
InChIInChI=1S/C29H27N5O4/c1-3-37-28(35)34-12-11-21-22(14-30)27(33)29(17-31,18-32)26(23(21)15-34)20-9-10-24(25(13-20)36-2)38-16-19-7-5-4-6-8-19/h4-11,13,23,26H,3,12,15-16,33H2,1-2H3/t23-,26-/m1/s1
InChIKeyOJFUGHLQVGPIMB-ZEQKJWHPSA-N
MW509.57 g/mol
LogP4.16
Rot. Bonds6

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

ethyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (PubChem CID 1386322) has the molecular formula C29H27N5O4 and a molecular weight of 509.57 g/mol. Its IUPAC name is ethyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
PubChem CID1386322
Molecular FormulaC29H27N5O4
Molecular Weight509.57 g/mol
Exact Mass509.21
IUPAC Nameethyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc(OCc4ccccc4)c(OC)c3)[C@@H]2C1
InChIInChI=1S/C29H27N5O4/c1-3-37-28(35)34-12-11-21-22(14-30)27(33)29(17-31,18-32)26(23(21)15-34)20-9-10-24(25(13-20)36-2)38-16-19-7-5-4-6-8-19/h4-11,13,23,26H,3,12,15-16,33H2,1-2H3/t23-,26-/m1/s1
InChIKeyOJFUGHLQVGPIMB-ZEQKJWHPSA-N
XLogP4.16
TPSA145.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
ethyl 6-amino-5,7,7-tricyano-8-(3-methoxy-4-pentoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 3786193
ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 6562821
benzyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(2,5-dimethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 11838469
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
benzyl (8S,8aR)-6-amino-5,7,7-tricyano-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 658388
benzyl (8S,8aS)-6-amino-5,7,7-tricyano-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1089685
ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4-difluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 6547719
benzyl (8R,8aS)-6-amino-8-(3-chlorophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 40938742
(8R,8aS)-6-amino-2-benzyl-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51651014
(4S,4aS,6S)-2-amino-6-tert-butyl-4-(3-methoxy-4-phenylmethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 98371131
benzyl (8R,8aS)-6-amino-5,7,7-tricyano-8-(4-nitrophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 6560554

Frequently Asked Questions

What is the IUPAC name of ethyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The IUPAC name of ethyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CID 1386322) is ethyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
What is the SMILES notation for ethyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The canonical SMILES for ethyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc(OCc4ccccc4)c(OC)c3)[C@@H]2C1.
What is the InChIKey of ethyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The InChIKey is OJFUGHLQVGPIMB-ZEQKJWHPSA-N. The full InChI is InChI=1S/C29H27N5O4/c1-3-37-28(35)34-12-11-21-22(14-30)27(33)29(17-31,18-32)26(23(21)15-34)20-9-10-24(25(13-20)36-2)38-16-19-7-5-4-6-8-19/h4-11,13,23,26H,3,12,15-16,33H2,1-2H3/t23-,26-/m1/s1.
What are the key properties of ethyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
ethyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate has a molecular weight of 509.57 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8S,8aS)-6-amino-5,7,7-tricyano-8-(3-methoxy-4-phenylmethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 1386322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).