(8R,8aR)-6-amino-8-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C27H32N6O3 — CID 1004558

IUPAC(8R,8aR)-6-amino-8-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCOc1cc([C@H]2[C@H]3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OCCN1CCOCC1
InChIInChI=1S/C27H32N6O3/c1-3-35-24-14-19(4-5-23(24)36-13-10-33-8-11-34-12-9-33)25-22-16-32(2)7-6-20(22)21(15-28)26(31)27(25,17-29)18-30/h4-6,14,22,25H,3,7-13,16,31H2,1-2H3/t22-,25-/m0/s1
InChIKeyXJZWUPDFQIMZDA-DHLKQENFSA-N
MW488.59 g/mol
LogP2.15
Rot. Bonds7

About (8R,8aR)-6-amino-8-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

(8R,8aR)-6-amino-8-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 1004558) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is (8R,8aR)-6-amino-8-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aR)-6-amino-8-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID1004558
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name(8R,8aR)-6-amino-8-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCOc1cc([C@H]2[C@H]3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OCCN1CCOCC1
InChIInChI=1S/C27H32N6O3/c1-3-35-24-14-19(4-5-23(24)36-13-10-33-8-11-34-12-9-33)25-22-16-32(2)7-6-20(22)21(15-28)26(31)27(25,17-29)18-30/h4-6,14,22,25H,3,7-13,16,31H2,1-2H3/t22-,25-/m0/s1
InChIKeyXJZWUPDFQIMZDA-DHLKQENFSA-N
XLogP2.15
TPSA131.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (8R,8aR)-6-amino-8-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,8aR)-6-amino-8-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8R,8aR)-6-amino-8-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 1004558) is (8R,8aR)-6-amino-8-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8R,8aR)-6-amino-8-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8R,8aR)-6-amino-8-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CCOc1cc([C@H]2[C@H]3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OCCN1CCOCC1.
What is the InChIKey of (8R,8aR)-6-amino-8-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is XJZWUPDFQIMZDA-DHLKQENFSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-3-35-24-14-19(4-5-23(24)36-13-10-33-8-11-34-12-9-33)25-22-16-32(2)7-6-20(22)21(15-28)26(31)27(25,17-29)18-30/h4-6,14,22,25H,3,7-13,16,31H2,1-2H3/t22-,25-/m0/s1.
What are the key properties of (8R,8aR)-6-amino-8-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8R,8aR)-6-amino-8-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 488.59 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aR)-6-amino-8-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 1004558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).