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

C27H25NO4 — CID 44817657

IUPAC4-[8,9-dimethoxy-1-(4-methoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol
SMILESCOc1ccc(-c2c(-c3ccc(O)cc3)cn3c2-c2cc(OC)c(OC)cc2CC3)cc1
InChIInChI=1S/C27H25NO4/c1-30-21-10-6-18(7-11-21)26-23(17-4-8-20(29)9-5-17)16-28-13-12-19-14-24(31-2)25(32-3)15-22(19)27(26)28/h4-11,14-16,29H,12-13H2,1-3H3
InChIKeyLRVIPLMMHDQPGH-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.78
Rot. Bonds5

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

4-[8,9-dimethoxy-1-(4-methoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol (PubChem CID 44817657) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is 4-[8,9-dimethoxy-1-(4-methoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol.

Molecular Properties

Compound Name4-[8,9-dimethoxy-1-(4-methoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol
PubChem CID44817657
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name4-[8,9-dimethoxy-1-(4-methoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol
SMILESCOc1ccc(-c2c(-c3ccc(O)cc3)cn3c2-c2cc(OC)c(OC)cc2CC3)cc1
InChIInChI=1S/C27H25NO4/c1-30-21-10-6-18(7-11-21)26-23(17-4-8-20(29)9-5-17)16-28-13-12-19-14-24(31-2)25(32-3)15-22(19)27(26)28/h4-11,14-16,29H,12-13H2,1-3H3
InChIKeyLRVIPLMMHDQPGH-UHFFFAOYSA-N
XLogP5.78
TPSA52.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[8,9-dimethoxy-1-(4-methoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol?
The IUPAC name of 4-[8,9-dimethoxy-1-(4-methoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol (CID 44817657) is 4-[8,9-dimethoxy-1-(4-methoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol.
What is the SMILES notation for 4-[8,9-dimethoxy-1-(4-methoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol?
The canonical SMILES for 4-[8,9-dimethoxy-1-(4-methoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol is COc1ccc(-c2c(-c3ccc(O)cc3)cn3c2-c2cc(OC)c(OC)cc2CC3)cc1.
What is the InChIKey of 4-[8,9-dimethoxy-1-(4-methoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol?
The InChIKey is LRVIPLMMHDQPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4/c1-30-21-10-6-18(7-11-21)26-23(17-4-8-20(29)9-5-17)16-28-13-12-19-14-24(31-2)25(32-3)15-22(19)27(26)28/h4-11,14-16,29H,12-13H2,1-3H3.
What are the key properties of 4-[8,9-dimethoxy-1-(4-methoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol?
4-[8,9-dimethoxy-1-(4-methoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol has a molecular weight of 427.50 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8,9-dimethoxy-1-(4-methoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenol is sourced from PubChem (CID 44817657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).