(3S)-2-[(E)-4-ethoxybut-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C29H38N2O6 — CID 57398727

About (3S)-2-[(E)-4-ethoxybut-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(E)-4-ethoxybut-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 57398727) has the molecular formula C29H38N2O6 and a molecular weight of 510.63 g/mol. Its IUPAC name is (3S)-2-[(E)-4-ethoxybut-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-[(E)-4-ethoxybut-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 57398727
• Molecular Formula: C29H38N2O6
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.27
• IUPAC Name: (3S)-2-[(E)-4-ethoxybut-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: CCOC/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O
• InChI: InChI=1S/C29H38N2O6/c1-5-35-15-8-11-28(32)31-19-23-17-24(13-12-22(23)18-26(31)29(33)34)36-16-14-25-21(4)37-27(30-25)10-7-6-9-20(2)3/h7-8,10-13,17,20,26H,5-6,9,14-16,18-19H2,1-4H3,(H,33,34)/b10-7+,11-8+/t26-/m0/s1
• InChIKey: DMUFBORCNHNDCK-GUQQIONNSA-N
• XLogP: 4.98
• TPSA: 102.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-2-[(E)-4-ethoxybut-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 57398727) is (3S)-2-[(E)-4-ethoxybut-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

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

The canonical SMILES for (3S)-2-[(E)-4-ethoxybut-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCOC/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O.

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

The InChIKey is DMUFBORCNHNDCK-GUQQIONNSA-N. The full InChI is InChI=1S/C29H38N2O6/c1-5-35-15-8-11-28(32)31-19-23-17-24(13-12-22(23)18-26(31)29(33)34)36-16-14-25-21(4)37-27(30-25)10-7-6-9-20(2)3/h7-8,10-13,17,20,26H,5-6,9,14-16,18-19H2,1-4H3,(H,33,34)/b10-7+,11-8+/t26-/m0/s1.

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

(3S)-2-[(E)-4-ethoxybut-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 510.63 g/mol, XLogP of 4.98, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(E)-4-ethoxybut-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 57398727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).