(3S)-2-hexa-2,4-dienoyl-3-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C29H30N2O5 — CID 91460654

About (3S)-2-hexa-2,4-dienoyl-3-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

(3S)-2-hexa-2,4-dienoyl-3-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 91460654) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is (3S)-2-hexa-2,4-dienoyl-3-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-hexa-2,4-dienoyl-3-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• PubChem CID: 91460654
• Molecular Formula: C29H30N2O5
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.22
• IUPAC Name: (3S)-2-hexa-2,4-dienoyl-3-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• SMILES: CC=CC=CC(=O)N1C(C(=O)O)c2cc(OCCc3nc(-c4ccccc4)oc3C)ccc2C[C@@H]1C
• InChI: InChI=1S/C29H30N2O5/c1-4-5-7-12-26(32)31-19(2)17-22-13-14-23(18-24(22)27(31)29(33)34)35-16-15-25-20(3)36-28(30-25)21-10-8-6-9-11-21/h4-14,18-19,27H,15-17H2,1-3H3,(H,33,34)/t19-,27?/m0/s1
• InChIKey: ZVYIRGAPJSCPDW-JDEXWRGDSA-N
• XLogP: 5.30
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-2-hexa-2,4-dienoyl-3-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

The IUPAC name of (3S)-2-hexa-2,4-dienoyl-3-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 91460654) is (3S)-2-hexa-2,4-dienoyl-3-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

What is the SMILES notation for (3S)-2-hexa-2,4-dienoyl-3-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

The canonical SMILES for (3S)-2-hexa-2,4-dienoyl-3-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CC=CC=CC(=O)N1C(C(=O)O)c2cc(OCCc3nc(-c4ccccc4)oc3C)ccc2C[C@@H]1C.

What is the InChIKey of (3S)-2-hexa-2,4-dienoyl-3-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

The InChIKey is ZVYIRGAPJSCPDW-JDEXWRGDSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-4-5-7-12-26(32)31-19(2)17-22-13-14-23(18-24(22)27(31)29(33)34)35-16-15-25-20(3)36-28(30-25)21-10-8-6-9-11-21/h4-14,18-19,27H,15-17H2,1-3H3,(H,33,34)/t19-,27?/m0/s1.

What are the key properties of (3S)-2-hexa-2,4-dienoyl-3-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

(3S)-2-hexa-2,4-dienoyl-3-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 486.57 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-hexa-2,4-dienoyl-3-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 91460654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).