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

C32H33N5O4 — CID 142620459

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

1-(2,4-dimethylphenyl)-N-(1,3-oxazol-4-ylmethyl)-6-(prop-2-enoylamino)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 142620459) has the molecular formula C32H33N5O4 and a molecular weight of 551.65 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-N-(1,3-oxazol-4-ylmethyl)-6-(prop-2-enoylamino)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: 1-(2,4-dimethylphenyl)-N-(1,3-oxazol-4-ylmethyl)-6-(prop-2-enoylamino)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 142620459
• Molecular Formula: C32H33N5O4
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.25
• IUPAC Name: 1-(2,4-dimethylphenyl)-N-(1,3-oxazol-4-ylmethyl)-6-(prop-2-enoylamino)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: C=CC(=O)Nc1cc2c(cc1OCCc1cccnc1)C(c1ccc(C)cc1C)N(C(=O)NCc1cocn1)CC2
• InChI: InChI=1S/C32H33N5O4/c1-4-30(38)36-28-15-24-9-12-37(32(39)34-18-25-19-40-20-35-25)31(26-8-7-21(2)14-22(26)3)27(24)16-29(28)41-13-10-23-6-5-11-33-17-23/h4-8,11,14-17,19-20,31H,1,9-10,12-13,18H2,2-3H3,(H,34,39)(H,36,38)
• InChIKey: JHMWQLNFYFDMTA-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 109.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(2,4-dimethylphenyl)-N-(1,3-oxazol-4-ylmethyl)-6-(prop-2-enoylamino)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 142620459) is 1-(2,4-dimethylphenyl)-N-(1,3-oxazol-4-ylmethyl)-6-(prop-2-enoylamino)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

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

The canonical SMILES for 1-(2,4-dimethylphenyl)-N-(1,3-oxazol-4-ylmethyl)-6-(prop-2-enoylamino)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide is C=CC(=O)Nc1cc2c(cc1OCCc1cccnc1)C(c1ccc(C)cc1C)N(C(=O)NCc1cocn1)CC2.

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

The InChIKey is JHMWQLNFYFDMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O4/c1-4-30(38)36-28-15-24-9-12-37(32(39)34-18-25-19-40-20-35-25)31(26-8-7-21(2)14-22(26)3)27(24)16-29(28)41-13-10-23-6-5-11-33-17-23/h4-8,11,14-17,19-20,31H,1,9-10,12-13,18H2,2-3H3,(H,34,39)(H,36,38).

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

1-(2,4-dimethylphenyl)-N-(1,3-oxazol-4-ylmethyl)-6-(prop-2-enoylamino)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 551.65 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethylphenyl)-N-(1,3-oxazol-4-ylmethyl)-6-(prop-2-enoylamino)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 142620459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).