ethyl (3S)-5-[(4-chloro-3-fluorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

C33H35ClFNO6 — CID 146505286

About ethyl (3S)-5-[(4-chloro-3-fluorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

ethyl (3S)-5-[(4-chloro-3-fluorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 146505286) has the molecular formula C33H35ClFNO6 and a molecular weight of 596.10 g/mol. Its IUPAC name is ethyl (3S)-5-[(4-chloro-3-fluorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-5-[(4-chloro-3-fluorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
• PubChem CID: 146505286
• Molecular Formula: C33H35ClFNO6
• Molecular Weight: 596.10 g/mol
• Exact Mass: 595.21
• IUPAC Name: ethyl (3S)-5-[(4-chloro-3-fluorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
• SMILES: CCOC(=O)[C@@H]1Cc2c(ccc(OC)c2OCc2ccc(Cl)c(F)c2)CN1C(=O)[C@@H](OC1CCCC1)c1ccccc1
• InChI: InChI=1S/C33H35ClFNO6/c1-3-40-33(38)28-18-25-23(14-16-29(39-2)31(25)41-20-21-13-15-26(34)27(35)17-21)19-36(28)32(37)30(22-9-5-4-6-10-22)42-24-11-7-8-12-24/h4-6,9-10,13-17,24,28,30H,3,7-8,11-12,18-20H2,1-2H3/t28-,30-/m0/s1
• InChIKey: NJCFLEKZTLTZJH-JDXGNMNLSA-N
• XLogP: 6.58
• TPSA: 74.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.10
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-5-[(4-chloro-3-fluorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The IUPAC name of ethyl (3S)-5-[(4-chloro-3-fluorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 146505286) is ethyl (3S)-5-[(4-chloro-3-fluorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.

What is the SMILES notation for ethyl (3S)-5-[(4-chloro-3-fluorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The canonical SMILES for ethyl (3S)-5-[(4-chloro-3-fluorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)[C@@H]1Cc2c(ccc(OC)c2OCc2ccc(Cl)c(F)c2)CN1C(=O)[C@@H](OC1CCCC1)c1ccccc1.

What is the InChIKey of ethyl (3S)-5-[(4-chloro-3-fluorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The InChIKey is NJCFLEKZTLTZJH-JDXGNMNLSA-N. The full InChI is InChI=1S/C33H35ClFNO6/c1-3-40-33(38)28-18-25-23(14-16-29(39-2)31(25)41-20-21-13-15-26(34)27(35)17-21)19-36(28)32(37)30(22-9-5-4-6-10-22)42-24-11-7-8-12-24/h4-6,9-10,13-17,24,28,30H,3,7-8,11-12,18-20H2,1-2H3/t28-,30-/m0/s1.

What are the key properties of ethyl (3S)-5-[(4-chloro-3-fluorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?

ethyl (3S)-5-[(4-chloro-3-fluorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 596.10 g/mol, XLogP of 6.58, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-5-[(4-chloro-3-fluorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 146505286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).