7-[2-(3-amino-4-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-N-(1,3-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C32H36N4O6 — CID 155471920

About 7-[2-(3-amino-4-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-N-(1,3-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

7-[2-(3-amino-4-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-N-(1,3-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 155471920) has the molecular formula C32H36N4O6 and a molecular weight of 572.66 g/mol. Its IUPAC name is 7-[2-(3-amino-4-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-N-(1,3-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: 7-[2-(3-amino-4-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-N-(1,3-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 155471920
• Molecular Formula: C32H36N4O6
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.26
• IUPAC Name: 7-[2-(3-amino-4-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-N-(1,3-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: COc1ccc(C2c3cc(OCCc4ccc(OC)c(N)c4)c(OC)cc3CCN2C(=O)NCc2cocn2)c(C)c1
• InChI: InChI=1S/C32H36N4O6/c1-20-13-24(38-2)6-7-25(20)31-26-16-30(42-12-10-21-5-8-28(39-3)27(33)14-21)29(40-4)15-22(26)9-11-36(31)32(37)34-17-23-18-41-19-35-23/h5-8,13-16,18-19,31H,9-12,17,33H2,1-4H3,(H,34,37)
• InChIKey: VUWFLGHJTSPTGW-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 121.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3-amino-4-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-N-(1,3-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of 7-[2-(3-amino-4-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-N-(1,3-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 155471920) is 7-[2-(3-amino-4-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-N-(1,3-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for 7-[2-(3-amino-4-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-N-(1,3-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for 7-[2-(3-amino-4-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-N-(1,3-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1ccc(C2c3cc(OCCc4ccc(OC)c(N)c4)c(OC)cc3CCN2C(=O)NCc2cocn2)c(C)c1.

What is the InChIKey of 7-[2-(3-amino-4-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-N-(1,3-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is VUWFLGHJTSPTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O6/c1-20-13-24(38-2)6-7-25(20)31-26-16-30(42-12-10-21-5-8-28(39-3)27(33)14-21)29(40-4)15-22(26)9-11-36(31)32(37)34-17-23-18-41-19-35-23/h5-8,13-16,18-19,31H,9-12,17,33H2,1-4H3,(H,34,37).

What are the key properties of 7-[2-(3-amino-4-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-N-(1,3-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

7-[2-(3-amino-4-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-N-(1,3-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 572.66 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(3-amino-4-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-N-(1,3-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 155471920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).