methyl 8-hydroxy-1,2-bis(4-hydroxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate

C27H21NO6 — CID 11712187

IUPACmethyl 8-hydroxy-1,2-bis(4-hydroxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(O)cc2)c(-c2ccc(O)cc2)c2c3cc(OC)c(O)cc3ccn12
InChIInChI=1S/C27H21NO6/c1-33-22-14-20-17(13-21(22)31)11-12-28-25(20)23(15-3-7-18(29)8-4-15)24(26(28)27(32)34-2)16-5-9-19(30)10-6-16/h3-14,29-31H,1-2H3
InChIKeyPRZBWKJKSRQWFJ-UHFFFAOYSA-N
MW455.47 g/mol
LogP5.34
Rot. Bonds4

About methyl 8-hydroxy-1,2-bis(4-hydroxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate

methyl 8-hydroxy-1,2-bis(4-hydroxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 11712187) has the molecular formula C27H21NO6 and a molecular weight of 455.47 g/mol. Its IUPAC name is methyl 8-hydroxy-1,2-bis(4-hydroxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-hydroxy-1,2-bis(4-hydroxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate
PubChem CID11712187
Molecular FormulaC27H21NO6
Molecular Weight455.47 g/mol
Exact Mass455.14
IUPAC Namemethyl 8-hydroxy-1,2-bis(4-hydroxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(O)cc2)c(-c2ccc(O)cc2)c2c3cc(OC)c(O)cc3ccn12
InChIInChI=1S/C27H21NO6/c1-33-22-14-20-17(13-21(22)31)11-12-28-25(20)23(15-3-7-18(29)8-4-15)24(26(28)27(32)34-2)16-5-9-19(30)10-6-16/h3-14,29-31H,1-2H3
InChIKeyPRZBWKJKSRQWFJ-UHFFFAOYSA-N
XLogP5.34
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.47
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 8-hydroxy-1,2-bis(4-hydroxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate with MolForge

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Related Compounds

Lamellarin N
CID 5481591
Lamellarin D
CID 9892144
7,18-Dihydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
CID 9871626
12-(3,4-Dimethoxyphenyl)-7,17-dihydroxy-8,16-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
CID 58685328
7,18-Dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
CID 10098478
7,18-Dihydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one
CID 9958686
(+)-Yanhusanine B
CID 156016579
7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
CID 162643220
7-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-17-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
CID 162647673
17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
CID 162648072
12-[4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-methoxyphenyl]-7,17-dihydroxy-8,16-dimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
CID 162648524
17-hydroxy-12-(4-hydroxy-3-methoxyphenyl)-8,16-dimethoxy-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
CID 162650145

Frequently Asked Questions

What is the IUPAC name of methyl 8-hydroxy-1,2-bis(4-hydroxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate?
The IUPAC name of methyl 8-hydroxy-1,2-bis(4-hydroxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate (CID 11712187) is methyl 8-hydroxy-1,2-bis(4-hydroxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 8-hydroxy-1,2-bis(4-hydroxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for methyl 8-hydroxy-1,2-bis(4-hydroxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate is COC(=O)c1c(-c2ccc(O)cc2)c(-c2ccc(O)cc2)c2c3cc(OC)c(O)cc3ccn12.
What is the InChIKey of methyl 8-hydroxy-1,2-bis(4-hydroxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate?
The InChIKey is PRZBWKJKSRQWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO6/c1-33-22-14-20-17(13-21(22)31)11-12-28-25(20)23(15-3-7-18(29)8-4-15)24(26(28)27(32)34-2)16-5-9-19(30)10-6-16/h3-14,29-31H,1-2H3.
What are the key properties of methyl 8-hydroxy-1,2-bis(4-hydroxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate?
methyl 8-hydroxy-1,2-bis(4-hydroxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 455.47 g/mol, XLogP of 5.34, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-hydroxy-1,2-bis(4-hydroxyphenyl)-9-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 11712187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).