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

C27H31NO7 — CID 11634389

IUPACmethyl 9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)c2n1CCc1cc(OC(C)C)c(OC)cc1-2
InChIInChI=1S/C27H31NO7/c1-15(2)35-22-10-16-8-9-28-20(27(29)34-7)13-18(25(28)19(16)14-21(22)30-3)17-11-23(31-4)26(33-6)24(12-17)32-5/h10-15H,8-9H2,1-7H3
InChIKeyZJJADKJMTPWKDA-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.99
Rot. Bonds8

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

methyl 9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 11634389) has the molecular formula C27H31NO7 and a molecular weight of 481.55 g/mol. Its IUPAC name is methyl 9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
PubChem CID11634389
Molecular FormulaC27H31NO7
Molecular Weight481.55 g/mol
Exact Mass481.21
IUPAC Namemethyl 9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)c2n1CCc1cc(OC(C)C)c(OC)cc1-2
InChIInChI=1S/C27H31NO7/c1-15(2)35-22-10-16-8-9-28-20(27(29)34-7)13-18(25(28)19(16)14-21(22)30-3)17-11-23(31-4)26(33-6)24(12-17)32-5/h10-15H,8-9H2,1-7H3
InChIKeyZJJADKJMTPWKDA-UHFFFAOYSA-N
XLogP4.99
TPSA77.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The IUPAC name of methyl 9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate (CID 11634389) is methyl 9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for methyl 9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate is COC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)c2n1CCc1cc(OC(C)C)c(OC)cc1-2.
What is the InChIKey of methyl 9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The InChIKey is ZJJADKJMTPWKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO7/c1-15(2)35-22-10-16-8-9-28-20(27(29)34-7)13-18(25(28)19(16)14-21(22)30-3)17-11-23(31-4)26(33-6)24(12-17)32-5/h10-15H,8-9H2,1-7H3.
What are the key properties of methyl 9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
methyl 9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 481.55 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 11634389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).