2-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-dimethylethanamine

C32H34N2O4 — CID 3053279

IUPAC2-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-dimethylethanamine
SMILESCOc1ccc(-c2c(-c3ccc(CCN(C)C)cc3)cn3ccc4cc(OC)c(OC)cc4c23)cc1OC
InChIInChI=1S/C32H34N2O4/c1-33(2)15-13-21-7-9-22(10-8-21)26-20-34-16-14-23-17-29(37-5)30(38-6)19-25(23)32(34)31(26)24-11-12-27(35-3)28(18-24)36-4/h7-12,14,16-20H,13,15H2,1-6H3
InChIKeyFUEXUTJXNTXVFL-UHFFFAOYSA-N
MW510.63 g/mol
LogP6.57
Rot. Bonds9

About 2-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-dimethylethanamine

2-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-dimethylethanamine (PubChem CID 3053279) has the molecular formula C32H34N2O4 and a molecular weight of 510.63 g/mol. Its IUPAC name is 2-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-dimethylethanamine
PubChem CID3053279
Molecular FormulaC32H34N2O4
Molecular Weight510.63 g/mol
Exact Mass510.25
IUPAC Name2-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-dimethylethanamine
SMILESCOc1ccc(-c2c(-c3ccc(CCN(C)C)cc3)cn3ccc4cc(OC)c(OC)cc4c23)cc1OC
InChIInChI=1S/C32H34N2O4/c1-33(2)15-13-21-7-9-22(10-8-21)26-20-34-16-14-23-17-29(37-5)30(38-6)19-25(23)32(34)31(26)24-11-12-27(35-3)28(18-24)36-4/h7-12,14,16-20H,13,15H2,1-6H3
InChIKeyFUEXUTJXNTXVFL-UHFFFAOYSA-N
XLogP6.57
TPSA44.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-dimethylethanamine (CID 3053279) is 2-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-dimethylethanamine is COc1ccc(-c2c(-c3ccc(CCN(C)C)cc3)cn3ccc4cc(OC)c(OC)cc4c23)cc1OC.
What is the InChIKey of 2-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-dimethylethanamine?
The InChIKey is FUEXUTJXNTXVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O4/c1-33(2)15-13-21-7-9-22(10-8-21)26-20-34-16-14-23-17-29(37-5)30(38-6)19-25(23)32(34)31(26)24-11-12-27(35-3)28(18-24)36-4/h7-12,14,16-20H,13,15H2,1-6H3.
What are the key properties of 2-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-dimethylethanamine?
2-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-dimethylethanamine has a molecular weight of 510.63 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-dimethylethanamine is sourced from PubChem (CID 3053279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).