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

C34H38N2O4 — CID 3053280

IUPAC2-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-diethylethanamine
SMILESCCN(CC)CCc1ccc(-c2cn3ccc4cc(OC)c(OC)cc4c3c2-c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C34H38N2O4/c1-7-35(8-2)17-15-23-9-11-24(12-10-23)28-22-36-18-16-25-19-31(39-5)32(40-6)21-27(25)34(36)33(28)26-13-14-29(37-3)30(20-26)38-4/h9-14,16,18-22H,7-8,15,17H2,1-6H3
InChIKeyKSILPRBRLPQJNF-UHFFFAOYSA-N
MW538.69 g/mol
LogP7.35
Rot. Bonds11

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

2-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-diethylethanamine (PubChem CID 3053280) has the molecular formula C34H38N2O4 and a molecular weight of 538.69 g/mol. Its IUPAC name is 2-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-diethylethanamine
PubChem CID3053280
Molecular FormulaC34H38N2O4
Molecular Weight538.69 g/mol
Exact Mass538.28
IUPAC Name2-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-diethylethanamine
SMILESCCN(CC)CCc1ccc(-c2cn3ccc4cc(OC)c(OC)cc4c3c2-c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C34H38N2O4/c1-7-35(8-2)17-15-23-9-11-24(12-10-23)28-22-36-18-16-25-19-31(39-5)32(40-6)21-27(25)34(36)33(28)26-13-14-29(37-3)30(20-26)38-4/h9-14,16,18-22H,7-8,15,17H2,1-6H3
InChIKeyKSILPRBRLPQJNF-UHFFFAOYSA-N
XLogP7.35
TPSA44.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 57.35
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-diethylethanamine?
The IUPAC name of 2-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-diethylethanamine (CID 3053280) is 2-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-diethylethanamine.
What is the SMILES notation for 2-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-diethylethanamine?
The canonical SMILES for 2-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-diethylethanamine is CCN(CC)CCc1ccc(-c2cn3ccc4cc(OC)c(OC)cc4c3c2-c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 2-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-diethylethanamine?
The InChIKey is KSILPRBRLPQJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O4/c1-7-35(8-2)17-15-23-9-11-24(12-10-23)28-22-36-18-16-25-19-31(39-5)32(40-6)21-27(25)34(36)33(28)26-13-14-29(37-3)30(20-26)38-4/h9-14,16,18-22H,7-8,15,17H2,1-6H3.
What are the key properties of 2-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-diethylethanamine?
2-[4-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxypyrrolo[2,1-a]isoquinolin-2-yl]phenyl]-N,N-diethylethanamine has a molecular weight of 538.69 g/mol, XLogP of 7.35, 11 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-diethylethanamine is sourced from PubChem (CID 3053280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).