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

C30H32N2O5 — CID 10163972

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

(3S)-2-[(E)-hex-2-enoyl]-7-[2-[5-methyl-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 10163972) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is (3S)-2-[(E)-hex-2-enoyl]-7-[2-[5-methyl-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-[(E)-hex-2-enoyl]-7-[2-[5-methyl-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 10163972
• Molecular Formula: C30H32N2O5
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.23
• IUPAC Name: (3S)-2-[(E)-hex-2-enoyl]-7-[2-[5-methyl-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: CCC/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/c4ccccc4)oc3C)ccc2C[C@H]1C(=O)O
• InChI: InChI=1S/C30H32N2O5/c1-3-4-6-11-29(33)32-20-24-18-25(14-13-23(24)19-27(32)30(34)35)36-17-16-26-21(2)37-28(31-26)15-12-22-9-7-5-8-10-22/h5-15,18,27H,3-4,16-17,19-20H2,1-2H3,(H,34,35)/b11-6+,15-12+/t27-/m0/s1
• InChIKey: FNPSKNZTHNITBJ-UCMXYOEBSA-N
• XLogP: 5.47
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-2-[(E)-hex-2-enoyl]-7-[2-[5-methyl-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 10163972) is (3S)-2-[(E)-hex-2-enoyl]-7-[2-[5-methyl-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

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

The canonical SMILES for (3S)-2-[(E)-hex-2-enoyl]-7-[2-[5-methyl-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCC/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/c4ccccc4)oc3C)ccc2C[C@H]1C(=O)O.

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

The InChIKey is FNPSKNZTHNITBJ-UCMXYOEBSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-3-4-6-11-29(33)32-20-24-18-25(14-13-23(24)19-27(32)30(34)35)36-17-16-26-21(2)37-28(31-26)15-12-22-9-7-5-8-10-22/h5-15,18,27H,3-4,16-17,19-20H2,1-2H3,(H,34,35)/b11-6+,15-12+/t27-/m0/s1.

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

(3S)-2-[(E)-hex-2-enoyl]-7-[2-[5-methyl-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 500.60 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(E)-hex-2-enoyl]-7-[2-[5-methyl-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 10163972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).