ethyl 2-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-hydroxyphenyl]-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate

C33H33FN2O6 — CID 10153087

About ethyl 2-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-hydroxyphenyl]-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate

ethyl 2-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-hydroxyphenyl]-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate (PubChem CID 10153087) has the molecular formula C33H33FN2O6 and a molecular weight of 572.63 g/mol. Its IUPAC name is ethyl 2-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-hydroxyphenyl]-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-hydroxyphenyl]-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
• PubChem CID: 10153087
• Molecular Formula: C33H33FN2O6
• Molecular Weight: 572.63 g/mol
• Exact Mass: 572.23
• IUPAC Name: ethyl 2-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-hydroxyphenyl]-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(O)c(C(=O)N[C@@H](C)c3ccc(F)cc3)c2)c(C)n2c1-c1cc(OC)c(OC)cc1CC2
• InChI: InChI=1S/C33H33FN2O6/c1-6-42-33(39)30-29(19(3)36-14-13-21-16-27(40-4)28(41-5)17-24(21)31(30)36)22-9-12-26(37)25(15-22)32(38)35-18(2)20-7-10-23(34)11-8-20/h7-12,15-18,37H,6,13-14H2,1-5H3,(H,35,38)/t18-/m0/s1
• InChIKey: USCDSBKYIBLNDB-SFHVURJKSA-N
• XLogP: 6.22
• TPSA: 99.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.63
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-hydroxyphenyl]-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?

The IUPAC name of ethyl 2-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-hydroxyphenyl]-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate (CID 10153087) is ethyl 2-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-hydroxyphenyl]-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate.

What is the SMILES notation for ethyl 2-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-hydroxyphenyl]-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?

The canonical SMILES for ethyl 2-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-hydroxyphenyl]-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate is CCOC(=O)c1c(-c2ccc(O)c(C(=O)N[C@@H](C)c3ccc(F)cc3)c2)c(C)n2c1-c1cc(OC)c(OC)cc1CC2.

What is the InChIKey of ethyl 2-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-hydroxyphenyl]-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?

The InChIKey is USCDSBKYIBLNDB-SFHVURJKSA-N. The full InChI is InChI=1S/C33H33FN2O6/c1-6-42-33(39)30-29(19(3)36-14-13-21-16-27(40-4)28(41-5)17-24(21)31(30)36)22-9-12-26(37)25(15-22)32(38)35-18(2)20-7-10-23(34)11-8-20/h7-12,15-18,37H,6,13-14H2,1-5H3,(H,35,38)/t18-/m0/s1.

What are the key properties of ethyl 2-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-hydroxyphenyl]-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?

ethyl 2-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-hydroxyphenyl]-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate has a molecular weight of 572.63 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-4-hydroxyphenyl]-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate is sourced from PubChem (CID 10153087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).