4-[9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol

C31H33NO7 — CID 44817591

IUPAC4-[9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol
SMILESCOc1cc2c(cc1OC(C)C)CCn1cc(-c3ccc(O)c(O)c3)c(-c3cc(OC)c(OC)c(OC)c3)c1-2
InChIInChI=1S/C31H33NO7/c1-17(2)39-26-12-19-9-10-32-16-22(18-7-8-23(33)24(34)11-18)29(30(32)21(19)15-25(26)35-3)20-13-27(36-4)31(38-6)28(14-20)37-5/h7-8,11-17,33-34H,9-10H2,1-6H3
InChIKeyOJFVWPKKTZISQQ-UHFFFAOYSA-N
MW531.61 g/mol
LogP6.28
Rot. Bonds8

About 4-[9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol

4-[9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol (PubChem CID 44817591) has the molecular formula C31H33NO7 and a molecular weight of 531.61 g/mol. Its IUPAC name is 4-[9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol
PubChem CID44817591
Molecular FormulaC31H33NO7
Molecular Weight531.61 g/mol
Exact Mass531.23
IUPAC Name4-[9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol
SMILESCOc1cc2c(cc1OC(C)C)CCn1cc(-c3ccc(O)c(O)c3)c(-c3cc(OC)c(OC)c(OC)c3)c1-2
InChIInChI=1S/C31H33NO7/c1-17(2)39-26-12-19-9-10-32-16-22(18-7-8-23(33)24(34)11-18)29(30(32)21(19)15-25(26)35-3)20-13-27(36-4)31(38-6)28(14-20)37-5/h7-8,11-17,33-34H,9-10H2,1-6H3
InChIKeyOJFVWPKKTZISQQ-UHFFFAOYSA-N
XLogP6.28
TPSA91.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol?
The IUPAC name of 4-[9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol (CID 44817591) is 4-[9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol?
The canonical SMILES for 4-[9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol is COc1cc2c(cc1OC(C)C)CCn1cc(-c3ccc(O)c(O)c3)c(-c3cc(OC)c(OC)c(OC)c3)c1-2.
What is the InChIKey of 4-[9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol?
The InChIKey is OJFVWPKKTZISQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO7/c1-17(2)39-26-12-19-9-10-32-16-22(18-7-8-23(33)24(34)11-18)29(30(32)21(19)15-25(26)35-3)20-13-27(36-4)31(38-6)28(14-20)37-5/h7-8,11-17,33-34H,9-10H2,1-6H3.
What are the key properties of 4-[9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol?
4-[9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol has a molecular weight of 531.61 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-methoxy-8-propan-2-yloxy-1-(3,4,5-trimethoxyphenyl)-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol is sourced from PubChem (CID 44817591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).