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

C30H33N3O5 — CID 10301400

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

(3S)-7-[2-[2-[4-(dimethylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 10301400) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is (3S)-7-[2-[2-[4-(dimethylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-7-[2-[2-[4-(dimethylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 10301400
• Molecular Formula: C30H33N3O5
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.24
• IUPAC Name: (3S)-7-[2-[2-[4-(dimethylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(-c4ccc(N(C)C)cc4)oc3C)ccc2C[C@H]1C(=O)O
• InChI: InChI=1S/C30H33N3O5/c1-5-6-7-8-28(34)33-19-23-17-25(14-11-22(23)18-27(33)30(35)36)37-16-15-26-20(2)38-29(31-26)21-9-12-24(13-10-21)32(3)4/h5-14,17,27H,15-16,18-19H2,1-4H3,(H,35,36)/b6-5+,8-7+/t27-/m0/s1
• InChIKey: GCKQALZJOOWVFG-XOZCBKRKSA-N
• XLogP: 4.81
• TPSA: 96.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S)-7-[2-[2-[4-(dimethylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 10301400) is (3S)-7-[2-[2-[4-(dimethylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

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

The canonical SMILES for (3S)-7-[2-[2-[4-(dimethylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(-c4ccc(N(C)C)cc4)oc3C)ccc2C[C@H]1C(=O)O.

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

The InChIKey is GCKQALZJOOWVFG-XOZCBKRKSA-N. The full InChI is InChI=1S/C30H33N3O5/c1-5-6-7-8-28(34)33-19-23-17-25(14-11-22(23)18-27(33)30(35)36)37-16-15-26-20(2)38-29(31-26)21-9-12-24(13-10-21)32(3)4/h5-14,17,27H,15-16,18-19H2,1-4H3,(H,35,36)/b6-5+,8-7+/t27-/m0/s1.

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

(3S)-7-[2-[2-[4-(dimethylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 515.61 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-7-[2-[2-[4-(dimethylamino)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 10301400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).