6-amino-8-(3-ethoxy-4-propan-2-yloxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C25H29N5O2 — CID 4570920

IUPAC6-amino-8-(3-ethoxy-4-propan-2-yloxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCOc1cc(C2C3CN(CC)CC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC(C)C
InChIInChI=1S/C25H29N5O2/c1-5-30-10-9-18-19(12-26)24(29)25(14-27,15-28)23(20(18)13-30)17-7-8-21(32-16(3)4)22(11-17)31-6-2/h7-9,11,16,20,23H,5-6,10,13,29H2,1-4H3
InChIKeyPJYXCCBELTUBFI-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.62
Rot. Bonds6

About 6-amino-8-(3-ethoxy-4-propan-2-yloxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

6-amino-8-(3-ethoxy-4-propan-2-yloxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 4570920) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 6-amino-8-(3-ethoxy-4-propan-2-yloxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name6-amino-8-(3-ethoxy-4-propan-2-yloxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID4570920
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name6-amino-8-(3-ethoxy-4-propan-2-yloxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCOc1cc(C2C3CN(CC)CC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC(C)C
InChIInChI=1S/C25H29N5O2/c1-5-30-10-9-18-19(12-26)24(29)25(14-27,15-28)23(20(18)13-30)17-7-8-21(32-16(3)4)22(11-17)31-6-2/h7-9,11,16,20,23H,5-6,10,13,29H2,1-4H3
InChIKeyPJYXCCBELTUBFI-UHFFFAOYSA-N
XLogP3.62
TPSA119.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(3-ethoxy-4-propan-2-yloxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of 6-amino-8-(3-ethoxy-4-propan-2-yloxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 4570920) is 6-amino-8-(3-ethoxy-4-propan-2-yloxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for 6-amino-8-(3-ethoxy-4-propan-2-yloxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for 6-amino-8-(3-ethoxy-4-propan-2-yloxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CCOc1cc(C2C3CN(CC)CC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC(C)C.
What is the InChIKey of 6-amino-8-(3-ethoxy-4-propan-2-yloxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is PJYXCCBELTUBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-5-30-10-9-18-19(12-26)24(29)25(14-27,15-28)23(20(18)13-30)17-7-8-21(32-16(3)4)22(11-17)31-6-2/h7-9,11,16,20,23H,5-6,10,13,29H2,1-4H3.
What are the key properties of 6-amino-8-(3-ethoxy-4-propan-2-yloxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
6-amino-8-(3-ethoxy-4-propan-2-yloxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 431.54 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(3-ethoxy-4-propan-2-yloxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 4570920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).