ethyl (E)-3-[4-[8-cyclopropyl-6-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-2-yl]-3-fluorophenyl]prop-2-enoate

C32H30FN3O3 — CID 146638146

About ethyl (E)-3-[4-[8-cyclopropyl-6-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-2-yl]-3-fluorophenyl]prop-2-enoate

ethyl (E)-3-[4-[8-cyclopropyl-6-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-2-yl]-3-fluorophenyl]prop-2-enoate (PubChem CID 146638146) has the molecular formula C32H30FN3O3 and a molecular weight of 523.61 g/mol. Its IUPAC name is ethyl (E)-3-[4-[8-cyclopropyl-6-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-2-yl]-3-fluorophenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[4-[8-cyclopropyl-6-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-2-yl]-3-fluorophenyl]prop-2-enoate
• PubChem CID: 146638146
• Molecular Formula: C32H30FN3O3
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.23
• IUPAC Name: ethyl (E)-3-[4-[8-cyclopropyl-6-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-2-yl]-3-fluorophenyl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1ccc(-c2cn3cc(C(=O)N4CCc5ccccc5C4C)cc(C4CC4)c3n2)c(F)c1
• InChI: InChI=1S/C32H30FN3O3/c1-3-39-30(37)13-9-21-8-12-26(28(33)16-21)29-19-35-18-24(17-27(23-10-11-23)31(35)34-29)32(38)36-15-14-22-6-4-5-7-25(22)20(36)2/h4-9,12-13,16-20,23H,3,10-11,14-15H2,1-2H3/b13-9+
• InChIKey: BOWKYQSJUDORRE-UKTHLTGXSA-N
• XLogP: 6.35
• TPSA: 63.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
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 ethyl (E)-3-[4-[8-cyclopropyl-6-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-2-yl]-3-fluorophenyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[4-[8-cyclopropyl-6-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-2-yl]-3-fluorophenyl]prop-2-enoate (CID 146638146) is ethyl (E)-3-[4-[8-cyclopropyl-6-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-2-yl]-3-fluorophenyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[4-[8-cyclopropyl-6-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-2-yl]-3-fluorophenyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[4-[8-cyclopropyl-6-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-2-yl]-3-fluorophenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(-c2cn3cc(C(=O)N4CCc5ccccc5C4C)cc(C4CC4)c3n2)c(F)c1.

What is the InChIKey of ethyl (E)-3-[4-[8-cyclopropyl-6-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-2-yl]-3-fluorophenyl]prop-2-enoate?

The InChIKey is BOWKYQSJUDORRE-UKTHLTGXSA-N. The full InChI is InChI=1S/C32H30FN3O3/c1-3-39-30(37)13-9-21-8-12-26(28(33)16-21)29-19-35-18-24(17-27(23-10-11-23)31(35)34-29)32(38)36-15-14-22-6-4-5-7-25(22)20(36)2/h4-9,12-13,16-20,23H,3,10-11,14-15H2,1-2H3/b13-9+.

What are the key properties of ethyl (E)-3-[4-[8-cyclopropyl-6-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-2-yl]-3-fluorophenyl]prop-2-enoate?

ethyl (E)-3-[4-[8-cyclopropyl-6-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-2-yl]-3-fluorophenyl]prop-2-enoate has a molecular weight of 523.61 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[4-[8-cyclopropyl-6-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-2-yl]-3-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 146638146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).