1-(2,4-dimethylphenyl)-6-methoxy-N-(1,2-oxazol-3-ylmethyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C30H32N4O4 — CID 142620498

About 1-(2,4-dimethylphenyl)-6-methoxy-N-(1,2-oxazol-3-ylmethyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide

1-(2,4-dimethylphenyl)-6-methoxy-N-(1,2-oxazol-3-ylmethyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 142620498) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-6-methoxy-N-(1,2-oxazol-3-ylmethyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: 1-(2,4-dimethylphenyl)-6-methoxy-N-(1,2-oxazol-3-ylmethyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 142620498
• Molecular Formula: C30H32N4O4
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.24
• IUPAC Name: 1-(2,4-dimethylphenyl)-6-methoxy-N-(1,2-oxazol-3-ylmethyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: COc1cc2c(cc1OCCc1cccnc1)C(c1ccc(C)cc1C)N(C(=O)NCc1ccon1)CC2
• InChI: InChI=1S/C30H32N4O4/c1-20-6-7-25(21(2)15-20)29-26-17-28(37-13-9-22-5-4-11-31-18-22)27(36-3)16-23(26)8-12-34(29)30(35)32-19-24-10-14-38-33-24/h4-7,10-11,14-18,29H,8-9,12-13,19H2,1-3H3,(H,32,35)
• InChIKey: UAPJJHJJHGTGGC-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 89.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-6-methoxy-N-(1,2-oxazol-3-ylmethyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of 1-(2,4-dimethylphenyl)-6-methoxy-N-(1,2-oxazol-3-ylmethyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 142620498) is 1-(2,4-dimethylphenyl)-6-methoxy-N-(1,2-oxazol-3-ylmethyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for 1-(2,4-dimethylphenyl)-6-methoxy-N-(1,2-oxazol-3-ylmethyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for 1-(2,4-dimethylphenyl)-6-methoxy-N-(1,2-oxazol-3-ylmethyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cc2c(cc1OCCc1cccnc1)C(c1ccc(C)cc1C)N(C(=O)NCc1ccon1)CC2.

What is the InChIKey of 1-(2,4-dimethylphenyl)-6-methoxy-N-(1,2-oxazol-3-ylmethyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is UAPJJHJJHGTGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4/c1-20-6-7-25(21(2)15-20)29-26-17-28(37-13-9-22-5-4-11-31-18-22)27(36-3)16-23(26)8-12-34(29)30(35)32-19-24-10-14-38-33-24/h4-7,10-11,14-18,29H,8-9,12-13,19H2,1-3H3,(H,32,35).

What are the key properties of 1-(2,4-dimethylphenyl)-6-methoxy-N-(1,2-oxazol-3-ylmethyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide?

1-(2,4-dimethylphenyl)-6-methoxy-N-(1,2-oxazol-3-ylmethyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethylphenyl)-6-methoxy-N-(1,2-oxazol-3-ylmethyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 142620498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).