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

C32H35NO6 — CID 44817592

IUPAC4-[9-methoxy-1-(3-methoxy-4-propan-2-yloxyphenyl)-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol
SMILESCOc1cc(-c2c(-c3ccc(O)c(O)c3)cn3c2-c2cc(OC)c(OC(C)C)cc2CC3)ccc1OC(C)C
InChIInChI=1S/C32H35NO6/c1-18(2)38-27-10-8-22(15-28(27)36-5)31-24(20-7-9-25(34)26(35)13-20)17-33-12-11-21-14-30(39-19(3)4)29(37-6)16-23(21)32(31)33/h7-10,13-19,34-35H,11-12H2,1-6H3
InChIKeyGNGYTQOHPKTFSV-UHFFFAOYSA-N
MW529.63 g/mol
LogP7.05
Rot. Bonds8

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

4-[9-methoxy-1-(3-methoxy-4-propan-2-yloxyphenyl)-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol (PubChem CID 44817592) has the molecular formula C32H35NO6 and a molecular weight of 529.63 g/mol. Its IUPAC name is 4-[9-methoxy-1-(3-methoxy-4-propan-2-yloxyphenyl)-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[9-methoxy-1-(3-methoxy-4-propan-2-yloxyphenyl)-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol
PubChem CID44817592
Molecular FormulaC32H35NO6
Molecular Weight529.63 g/mol
Exact Mass529.25
IUPAC Name4-[9-methoxy-1-(3-methoxy-4-propan-2-yloxyphenyl)-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol
SMILESCOc1cc(-c2c(-c3ccc(O)c(O)c3)cn3c2-c2cc(OC)c(OC(C)C)cc2CC3)ccc1OC(C)C
InChIInChI=1S/C32H35NO6/c1-18(2)38-27-10-8-22(15-28(27)36-5)31-24(20-7-9-25(34)26(35)13-20)17-33-12-11-21-14-30(39-19(3)4)29(37-6)16-23(21)32(31)33/h7-10,13-19,34-35H,11-12H2,1-6H3
InChIKeyGNGYTQOHPKTFSV-UHFFFAOYSA-N
XLogP7.05
TPSA82.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-1-(3-methoxy-4-propan-2-yloxyphenyl)-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol?
The IUPAC name of 4-[9-methoxy-1-(3-methoxy-4-propan-2-yloxyphenyl)-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol (CID 44817592) is 4-[9-methoxy-1-(3-methoxy-4-propan-2-yloxyphenyl)-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[9-methoxy-1-(3-methoxy-4-propan-2-yloxyphenyl)-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol?
The canonical SMILES for 4-[9-methoxy-1-(3-methoxy-4-propan-2-yloxyphenyl)-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol is COc1cc(-c2c(-c3ccc(O)c(O)c3)cn3c2-c2cc(OC)c(OC(C)C)cc2CC3)ccc1OC(C)C.
What is the InChIKey of 4-[9-methoxy-1-(3-methoxy-4-propan-2-yloxyphenyl)-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol?
The InChIKey is GNGYTQOHPKTFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO6/c1-18(2)38-27-10-8-22(15-28(27)36-5)31-24(20-7-9-25(34)26(35)13-20)17-33-12-11-21-14-30(39-19(3)4)29(37-6)16-23(21)32(31)33/h7-10,13-19,34-35H,11-12H2,1-6H3.
What are the key properties of 4-[9-methoxy-1-(3-methoxy-4-propan-2-yloxyphenyl)-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol?
4-[9-methoxy-1-(3-methoxy-4-propan-2-yloxyphenyl)-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol has a molecular weight of 529.63 g/mol, XLogP of 7.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-methoxy-1-(3-methoxy-4-propan-2-yloxyphenyl)-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]benzene-1,2-diol is sourced from PubChem (CID 44817592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).