[8,9-dimethoxy-3,5,5-trimethyl-2-(3,4,5-trimethoxyphenyl)-6H-pyrrolo[2,1-a]isoquinolin-1-yl] ethyl carbonate

C29H35NO8 — CID 68616362

IUPAC[8,9-dimethoxy-3,5,5-trimethyl-2-(3,4,5-trimethoxyphenyl)-6H-pyrrolo[2,1-a]isoquinolin-1-yl] ethyl carbonate
SMILESCCOC(=O)Oc1c(-c2cc(OC)c(OC)c(OC)c2)c(C)n2c1-c1cc(OC)c(OC)cc1CC2(C)C
InChIInChI=1S/C29H35NO8/c1-10-37-28(31)38-27-24(17-11-22(34-7)26(36-9)23(12-17)35-8)16(2)30-25(27)19-14-21(33-6)20(32-5)13-18(19)15-29(30,3)4/h11-14H,10,15H2,1-9H3
InChIKeyXOAHLSINCAAHPF-UHFFFAOYSA-N
MW525.60 g/mol
LogP6.00
Rot. Bonds8

About [8,9-dimethoxy-3,5,5-trimethyl-2-(3,4,5-trimethoxyphenyl)-6H-pyrrolo[2,1-a]isoquinolin-1-yl] ethyl carbonate

[8,9-dimethoxy-3,5,5-trimethyl-2-(3,4,5-trimethoxyphenyl)-6H-pyrrolo[2,1-a]isoquinolin-1-yl] ethyl carbonate (PubChem CID 68616362) has the molecular formula C29H35NO8 and a molecular weight of 525.60 g/mol. Its IUPAC name is [8,9-dimethoxy-3,5,5-trimethyl-2-(3,4,5-trimethoxyphenyl)-6H-pyrrolo[2,1-a]isoquinolin-1-yl] ethyl carbonate.

Molecular Properties

Compound Name[8,9-dimethoxy-3,5,5-trimethyl-2-(3,4,5-trimethoxyphenyl)-6H-pyrrolo[2,1-a]isoquinolin-1-yl] ethyl carbonate
PubChem CID68616362
Molecular FormulaC29H35NO8
Molecular Weight525.60 g/mol
Exact Mass525.24
IUPAC Name[8,9-dimethoxy-3,5,5-trimethyl-2-(3,4,5-trimethoxyphenyl)-6H-pyrrolo[2,1-a]isoquinolin-1-yl] ethyl carbonate
SMILESCCOC(=O)Oc1c(-c2cc(OC)c(OC)c(OC)c2)c(C)n2c1-c1cc(OC)c(OC)cc1CC2(C)C
InChIInChI=1S/C29H35NO8/c1-10-37-28(31)38-27-24(17-11-22(34-7)26(36-9)23(12-17)35-8)16(2)30-25(27)19-14-21(33-6)20(32-5)13-18(19)15-29(30,3)4/h11-14H,10,15H2,1-9H3
InChIKeyXOAHLSINCAAHPF-UHFFFAOYSA-N
XLogP6.00
TPSA86.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [8,9-dimethoxy-3,5,5-trimethyl-2-(3,4,5-trimethoxyphenyl)-6H-pyrrolo[2,1-a]isoquinolin-1-yl] ethyl carbonate?
The IUPAC name of [8,9-dimethoxy-3,5,5-trimethyl-2-(3,4,5-trimethoxyphenyl)-6H-pyrrolo[2,1-a]isoquinolin-1-yl] ethyl carbonate (CID 68616362) is [8,9-dimethoxy-3,5,5-trimethyl-2-(3,4,5-trimethoxyphenyl)-6H-pyrrolo[2,1-a]isoquinolin-1-yl] ethyl carbonate.
What is the SMILES notation for [8,9-dimethoxy-3,5,5-trimethyl-2-(3,4,5-trimethoxyphenyl)-6H-pyrrolo[2,1-a]isoquinolin-1-yl] ethyl carbonate?
The canonical SMILES for [8,9-dimethoxy-3,5,5-trimethyl-2-(3,4,5-trimethoxyphenyl)-6H-pyrrolo[2,1-a]isoquinolin-1-yl] ethyl carbonate is CCOC(=O)Oc1c(-c2cc(OC)c(OC)c(OC)c2)c(C)n2c1-c1cc(OC)c(OC)cc1CC2(C)C.
What is the InChIKey of [8,9-dimethoxy-3,5,5-trimethyl-2-(3,4,5-trimethoxyphenyl)-6H-pyrrolo[2,1-a]isoquinolin-1-yl] ethyl carbonate?
The InChIKey is XOAHLSINCAAHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO8/c1-10-37-28(31)38-27-24(17-11-22(34-7)26(36-9)23(12-17)35-8)16(2)30-25(27)19-14-21(33-6)20(32-5)13-18(19)15-29(30,3)4/h11-14H,10,15H2,1-9H3.
What are the key properties of [8,9-dimethoxy-3,5,5-trimethyl-2-(3,4,5-trimethoxyphenyl)-6H-pyrrolo[2,1-a]isoquinolin-1-yl] ethyl carbonate?
[8,9-dimethoxy-3,5,5-trimethyl-2-(3,4,5-trimethoxyphenyl)-6H-pyrrolo[2,1-a]isoquinolin-1-yl] ethyl carbonate has a molecular weight of 525.60 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [8,9-dimethoxy-3,5,5-trimethyl-2-(3,4,5-trimethoxyphenyl)-6H-pyrrolo[2,1-a]isoquinolin-1-yl] ethyl carbonate is sourced from PubChem (CID 68616362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).