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

C29H29N3O7 — CID 10280074

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

(3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-(2-methyl-4-nitrophenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 10280074) has the molecular formula C29H29N3O7 and a molecular weight of 531.57 g/mol. Its IUPAC name is (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-(2-methyl-4-nitrophenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-(2-methyl-4-nitrophenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 10280074
• Molecular Formula: C29H29N3O7
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.20
• IUPAC Name: (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-(2-methyl-4-nitrophenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(-c4ccc([N+](=O)[O-])cc4C)oc3C)ccc2C[C@H]1C(=O)O
• InChI: InChI=1S/C29H29N3O7/c1-4-5-6-7-27(33)31-17-21-15-23(10-8-20(21)16-26(31)29(34)35)38-13-12-25-19(3)39-28(30-25)24-11-9-22(32(36)37)14-18(24)2/h4-11,14-15,26H,12-13,16-17H2,1-3H3,(H,34,35)/b5-4+,7-6+/t26-/m0/s1
• InChIKey: INQWPQGHRCIBLN-FVAFEKCRSA-N
• XLogP: 4.96
• TPSA: 136.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-(2-methyl-4-nitrophenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 10280074) is (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-(2-methyl-4-nitrophenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

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

The canonical SMILES for (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-(2-methyl-4-nitrophenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(-c4ccc([N+](=O)[O-])cc4C)oc3C)ccc2C[C@H]1C(=O)O.

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

The InChIKey is INQWPQGHRCIBLN-FVAFEKCRSA-N. The full InChI is InChI=1S/C29H29N3O7/c1-4-5-6-7-27(33)31-17-21-15-23(10-8-20(21)16-26(31)29(34)35)38-13-12-25-19(3)39-28(30-25)24-11-9-22(32(36)37)14-18(24)2/h4-11,14-15,26H,12-13,16-17H2,1-3H3,(H,34,35)/b5-4+,7-6+/t26-/m0/s1.

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

(3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-(2-methyl-4-nitrophenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 531.57 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-(2-methyl-4-nitrophenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 10280074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).