6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C25H29N5O2 — CID 4301590

About 6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 4301590) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

• Compound Name: 6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
• PubChem CID: 4301590
• Molecular Formula: C25H29N5O2
• Molecular Weight: 431.54 g/mol
• Exact Mass: 431.23
• IUPAC Name: 6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
• SMILES: CCCOc1ccc(C2C3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OC
• InChI: InChI=1S/C25H29N5O2/c1-5-10-32-21-7-6-17(11-22(21)31-4)23-20-13-30(16(2)3)9-8-18(20)19(12-26)24(29)25(23,14-27)15-28/h6-8,11,16,20,23H,5,9-10,13,29H2,1-4H3
• InChIKey: VIJVHFYQMCGOQJ-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 119.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.54
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?

The IUPAC name of 6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 4301590) is 6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

What is the SMILES notation for 6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?

The canonical SMILES for 6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CCCOc1ccc(C2C3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OC.

What is the InChIKey of 6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?

The InChIKey is VIJVHFYQMCGOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-5-10-32-21-7-6-17(11-22(21)31-4)23-20-13-30(16(2)3)9-8-18(20)19(12-26)24(29)25(23,14-27)15-28/h6-8,11,16,20,23H,5,9-10,13,29H2,1-4H3.

What are the key properties of 6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?

6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propan-2-yl-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-methoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 4301590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).