1,2-bis(3,4-dimethoxyphenyl)-10b-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-one

C30H31NO8 — CID 102406939

IUPAC1,2-bis(3,4-dimethoxyphenyl)-10b-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-one
SMILESCOc1ccc(C2=C(c3ccc(OC)c(OC)c3)C3(O)c4cc(OC)c(OC)cc4CCN3C2=O)cc1OC
InChIInChI=1S/C30H31NO8/c1-34-21-9-7-18(14-23(21)36-3)27-28(19-8-10-22(35-2)24(15-19)37-4)30(33)20-16-26(39-6)25(38-5)13-17(20)11-12-31(30)29(27)32/h7-10,13-16,33H,11-12H2,1-6H3
InChIKeyJFSNKGKADNVYQX-UHFFFAOYSA-N
MW533.58 g/mol
LogP3.89
Rot. Bonds8

About 1,2-bis(3,4-dimethoxyphenyl)-10b-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-one

1,2-bis(3,4-dimethoxyphenyl)-10b-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-one (PubChem CID 102406939) has the molecular formula C30H31NO8 and a molecular weight of 533.58 g/mol. Its IUPAC name is 1,2-bis(3,4-dimethoxyphenyl)-10b-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-one.

Molecular Properties

Compound Name1,2-bis(3,4-dimethoxyphenyl)-10b-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-one
PubChem CID102406939
Molecular FormulaC30H31NO8
Molecular Weight533.58 g/mol
Exact Mass533.20
IUPAC Name1,2-bis(3,4-dimethoxyphenyl)-10b-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-one
SMILESCOc1ccc(C2=C(c3ccc(OC)c(OC)c3)C3(O)c4cc(OC)c(OC)cc4CCN3C2=O)cc1OC
InChIInChI=1S/C30H31NO8/c1-34-21-9-7-18(14-23(21)36-3)27-28(19-8-10-22(35-2)24(15-19)37-4)30(33)20-16-26(39-6)25(38-5)13-17(20)11-12-31(30)29(27)32/h7-10,13-16,33H,11-12H2,1-6H3
InChIKeyJFSNKGKADNVYQX-UHFFFAOYSA-N
XLogP3.89
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

8,9-dimethoxy-10b-methyl-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-3-one
CID 15834177
1-hydroxy-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene-14,21-dione
CID 15089360
4,5,16,17-tetramethoxy-12,24-diphenyl-10,12,22,24-tetrazahexacyclo[11.11.0.01,10.02,7.013,22.014,19]tetracosa-2,4,6,14,16,18-hexaene-11,23-dione
CID 101079633
(12bR)-12b-hydroxy-1,4-dimethoxy-5,6-dihydroisoindolo[1,2-a]isoquinolin-8-one
CID 139190761
1,1-dichloro-9b-(1-chloroethyl)-7,8-dimethoxy-4,5-dihydroazeto[2,1-a]isoquinolin-2-one
CID 11793180
(1S,10bS)-8,9-dimethoxy-1,10b-dimethyl-1-pyridin-3-yl-5,6-dihydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one
CID 7327784
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethoxyphenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110564615
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone
CID 135109735
(1S,13R)-4,5-dimethoxy-14-oxa-10-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-11,15-dione
CID 11808847
1-(3,4-dimethoxyphenyl)-2-hydroxy-9,10-dimethoxy-3-phenyl-6,7-dihydrobenzo[a]quinolizin-4-one
CID 110273739
methyl 11,12-dimethoxy-3,6-dioxo-1,2,4,5,8,9-hexahydroindolo[7a,1-a]isoquinoline-4a-carboxylate
CID 11632164
3-(3,4-dimethoxyphenyl)-4-(morpholin-4-ylmethylideneamino)pyrrole-2,5-dione
CID 15314614

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(3,4-dimethoxyphenyl)-10b-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-one?
The IUPAC name of 1,2-bis(3,4-dimethoxyphenyl)-10b-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-one (CID 102406939) is 1,2-bis(3,4-dimethoxyphenyl)-10b-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-one.
What is the SMILES notation for 1,2-bis(3,4-dimethoxyphenyl)-10b-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-one?
The canonical SMILES for 1,2-bis(3,4-dimethoxyphenyl)-10b-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-one is COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C3(O)c4cc(OC)c(OC)cc4CCN3C2=O)cc1OC.
What is the InChIKey of 1,2-bis(3,4-dimethoxyphenyl)-10b-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-one?
The InChIKey is JFSNKGKADNVYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO8/c1-34-21-9-7-18(14-23(21)36-3)27-28(19-8-10-22(35-2)24(15-19)37-4)30(33)20-16-26(39-6)25(38-5)13-17(20)11-12-31(30)29(27)32/h7-10,13-16,33H,11-12H2,1-6H3.
What are the key properties of 1,2-bis(3,4-dimethoxyphenyl)-10b-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-one?
1,2-bis(3,4-dimethoxyphenyl)-10b-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-one has a molecular weight of 533.58 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(3,4-dimethoxyphenyl)-10b-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-one is sourced from PubChem (CID 102406939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).