ethyl 2-(4-hydroxy-3,5-dimethylphenyl)-8,9,10-trimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate

C27H31NO6 — CID 11465464

IUPACethyl 2-(4-hydroxy-3,5-dimethylphenyl)-8,9,10-trimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCCOC(=O)c1c(-c2cc(C)c(O)c(C)c2)c(C)n2c1-c1c(cc(OC)c(OC)c1OC)CC2
InChIInChI=1S/C27H31NO6/c1-8-34-27(30)22-20(18-11-14(2)24(29)15(3)12-18)16(4)28-10-9-17-13-19(31-5)25(32-6)26(33-7)21(17)23(22)28/h11-13,29H,8-10H2,1-7H3
InChIKeyQLXTUDPHSSPVKX-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.21
Rot. Bonds6

About ethyl 2-(4-hydroxy-3,5-dimethylphenyl)-8,9,10-trimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate

ethyl 2-(4-hydroxy-3,5-dimethylphenyl)-8,9,10-trimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate (PubChem CID 11465464) has the molecular formula C27H31NO6 and a molecular weight of 465.55 g/mol. Its IUPAC name is ethyl 2-(4-hydroxy-3,5-dimethylphenyl)-8,9,10-trimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-hydroxy-3,5-dimethylphenyl)-8,9,10-trimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
PubChem CID11465464
Molecular FormulaC27H31NO6
Molecular Weight465.55 g/mol
Exact Mass465.22
IUPAC Nameethyl 2-(4-hydroxy-3,5-dimethylphenyl)-8,9,10-trimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCCOC(=O)c1c(-c2cc(C)c(O)c(C)c2)c(C)n2c1-c1c(cc(OC)c(OC)c1OC)CC2
InChIInChI=1S/C27H31NO6/c1-8-34-27(30)22-20(18-11-14(2)24(29)15(3)12-18)16(4)28-10-9-17-13-19(31-5)25(32-6)26(33-7)21(17)23(22)28/h11-13,29H,8-10H2,1-7H3
InChIKeyQLXTUDPHSSPVKX-UHFFFAOYSA-N
XLogP5.21
TPSA79.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(4-hydroxy-3,5-dimethylphenyl)-8,9,10-trimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate with MolForge

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Related Compounds

ethyl 9-(difluoromethoxy)-2-(4-hydroxy-3,5-dimethylphenyl)-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 11397285
ethyl 2-(4-hydroxy-3-methoxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 20823092
ethyl 2-(3,5-dichlorophenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 20823061
ethyl 5-ethyl-2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 11259791
ethyl 8,9-dimethoxy-3-methyl-2-(1-methylpyrrol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 59125469
ethyl 2-(2-chlorophenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 20823058
ethyl 8,9-dimethoxy-3-methyl-2-quinolin-4-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 59125490
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
ethyl 8,9-dimethoxy-3-methyl-2-[5-(trifluoromethyl)naphthalen-1-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 20823049
ethane;ethyl 2-(3-chlorophenyl)-9-ethoxy-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 142146471
methyl 2-(3-chloro-4-hydroxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 10274139
methyl 2-(3-hydroxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 10200581

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-hydroxy-3,5-dimethylphenyl)-8,9,10-trimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
The IUPAC name of ethyl 2-(4-hydroxy-3,5-dimethylphenyl)-8,9,10-trimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate (CID 11465464) is ethyl 2-(4-hydroxy-3,5-dimethylphenyl)-8,9,10-trimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 2-(4-hydroxy-3,5-dimethylphenyl)-8,9,10-trimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
The canonical SMILES for ethyl 2-(4-hydroxy-3,5-dimethylphenyl)-8,9,10-trimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate is CCOC(=O)c1c(-c2cc(C)c(O)c(C)c2)c(C)n2c1-c1c(cc(OC)c(OC)c1OC)CC2.
What is the InChIKey of ethyl 2-(4-hydroxy-3,5-dimethylphenyl)-8,9,10-trimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
The InChIKey is QLXTUDPHSSPVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO6/c1-8-34-27(30)22-20(18-11-14(2)24(29)15(3)12-18)16(4)28-10-9-17-13-19(31-5)25(32-6)26(33-7)21(17)23(22)28/h11-13,29H,8-10H2,1-7H3.
What are the key properties of ethyl 2-(4-hydroxy-3,5-dimethylphenyl)-8,9,10-trimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
ethyl 2-(4-hydroxy-3,5-dimethylphenyl)-8,9,10-trimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-hydroxy-3,5-dimethylphenyl)-8,9,10-trimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate is sourced from PubChem (CID 11465464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).