methyl 1-(4-hydroxy-3-methoxyphenyl)-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate

C25H27NO6 — CID 11351091

IUPACmethyl 1-(4-hydroxy-3-methoxyphenyl)-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(O)c(OC)c2)c2n1CCc1cc(OC(C)C)c(OC)cc1-2
InChIInChI=1S/C25H27NO6/c1-14(2)32-23-11-16-8-9-26-19(25(28)31-5)12-17(24(26)18(16)13-22(23)30-4)15-6-7-20(27)21(10-15)29-3/h6-7,10-14,27H,8-9H2,1-5H3
InChIKeyPFLKHGAJMVYMST-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.67
Rot. Bonds6

About methyl 1-(4-hydroxy-3-methoxyphenyl)-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate

methyl 1-(4-hydroxy-3-methoxyphenyl)-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 11351091) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is methyl 1-(4-hydroxy-3-methoxyphenyl)-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-hydroxy-3-methoxyphenyl)-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
PubChem CID11351091
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Namemethyl 1-(4-hydroxy-3-methoxyphenyl)-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(O)c(OC)c2)c2n1CCc1cc(OC(C)C)c(OC)cc1-2
InChIInChI=1S/C25H27NO6/c1-14(2)32-23-11-16-8-9-26-19(25(28)31-5)12-17(24(26)18(16)13-22(23)30-4)15-6-7-20(27)21(10-15)29-3/h6-7,10-14,27H,8-9H2,1-5H3
InChIKeyPFLKHGAJMVYMST-UHFFFAOYSA-N
XLogP4.67
TPSA79.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-hydroxy-3-methoxyphenyl)-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The IUPAC name of methyl 1-(4-hydroxy-3-methoxyphenyl)-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate (CID 11351091) is methyl 1-(4-hydroxy-3-methoxyphenyl)-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-(4-hydroxy-3-methoxyphenyl)-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for methyl 1-(4-hydroxy-3-methoxyphenyl)-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate is COC(=O)c1cc(-c2ccc(O)c(OC)c2)c2n1CCc1cc(OC(C)C)c(OC)cc1-2.
What is the InChIKey of methyl 1-(4-hydroxy-3-methoxyphenyl)-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The InChIKey is PFLKHGAJMVYMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6/c1-14(2)32-23-11-16-8-9-26-19(25(28)31-5)12-17(24(26)18(16)13-22(23)30-4)15-6-7-20(27)21(10-15)29-3/h6-7,10-14,27H,8-9H2,1-5H3.
What are the key properties of methyl 1-(4-hydroxy-3-methoxyphenyl)-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
methyl 1-(4-hydroxy-3-methoxyphenyl)-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 437.49 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-hydroxy-3-methoxyphenyl)-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 11351091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).