4-[8,9-dimethoxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol

C29H29NO6 — CID 44817655

IUPAC4-[8,9-dimethoxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol
SMILESCOc1cc2c(cc1OC)-c1c(-c3cc(OC)c(OC)c(OC)c3)c(-c3ccc(O)cc3)cn1CC2
InChIInChI=1S/C29H29NO6/c1-32-23-12-18-10-11-30-16-22(17-6-8-20(31)9-7-17)27(28(30)21(18)15-24(23)33-2)19-13-25(34-3)29(36-5)26(14-19)35-4/h6-9,12-16,31H,10-11H2,1-5H3
InChIKeyUGFNIFAEYMOTCN-UHFFFAOYSA-N
MW487.55 g/mol
LogP5.79
Rot. Bonds7

About 4-[8,9-dimethoxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol

4-[8,9-dimethoxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol (PubChem CID 44817655) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is 4-[8,9-dimethoxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol.

Molecular Properties

Compound Name4-[8,9-dimethoxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol
PubChem CID44817655
Molecular FormulaC29H29NO6
Molecular Weight487.55 g/mol
Exact Mass487.20
IUPAC Name4-[8,9-dimethoxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol
SMILESCOc1cc2c(cc1OC)-c1c(-c3cc(OC)c(OC)c(OC)c3)c(-c3ccc(O)cc3)cn1CC2
InChIInChI=1S/C29H29NO6/c1-32-23-12-18-10-11-30-16-22(17-6-8-20(31)9-7-17)27(28(30)21(18)15-24(23)33-2)19-13-25(34-3)29(36-5)26(14-19)35-4/h6-9,12-16,31H,10-11H2,1-5H3
InChIKeyUGFNIFAEYMOTCN-UHFFFAOYSA-N
XLogP5.79
TPSA71.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.55
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[8,9-dimethoxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol?
The IUPAC name of 4-[8,9-dimethoxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol (CID 44817655) is 4-[8,9-dimethoxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol.
What is the SMILES notation for 4-[8,9-dimethoxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol?
The canonical SMILES for 4-[8,9-dimethoxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol is COc1cc2c(cc1OC)-c1c(-c3cc(OC)c(OC)c(OC)c3)c(-c3ccc(O)cc3)cn1CC2.
What is the InChIKey of 4-[8,9-dimethoxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol?
The InChIKey is UGFNIFAEYMOTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO6/c1-32-23-12-18-10-11-30-16-22(17-6-8-20(31)9-7-17)27(28(30)21(18)15-24(23)33-2)19-13-25(34-3)29(36-5)26(14-19)35-4/h6-9,12-16,31H,10-11H2,1-5H3.
What are the key properties of 4-[8,9-dimethoxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol?
4-[8,9-dimethoxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol has a molecular weight of 487.55 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8,9-dimethoxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol is sourced from PubChem (CID 44817655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).