1-(4-ethylpiperazin-1-yl)-3-(2,4,5-trimethoxyphenyl)isoquinoline

C24H29N3O3 — CID 22503277

IUPAC1-(4-ethylpiperazin-1-yl)-3-(2,4,5-trimethoxyphenyl)isoquinoline
SMILESCCN1CCN(c2nc(-c3cc(OC)c(OC)cc3OC)cc3ccccc23)CC1
InChIInChI=1S/C24H29N3O3/c1-5-26-10-12-27(13-11-26)24-18-9-7-6-8-17(18)14-20(25-24)19-15-22(29-3)23(30-4)16-21(19)28-2/h6-9,14-16H,5,10-13H2,1-4H3
InChIKeyXNQPPGJNNJBQHF-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.07
Rot. Bonds6

About 1-(4-ethylpiperazin-1-yl)-3-(2,4,5-trimethoxyphenyl)isoquinoline

1-(4-ethylpiperazin-1-yl)-3-(2,4,5-trimethoxyphenyl)isoquinoline (PubChem CID 22503277) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-3-(2,4,5-trimethoxyphenyl)isoquinoline.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-3-(2,4,5-trimethoxyphenyl)isoquinoline
PubChem CID22503277
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name1-(4-ethylpiperazin-1-yl)-3-(2,4,5-trimethoxyphenyl)isoquinoline
SMILESCCN1CCN(c2nc(-c3cc(OC)c(OC)cc3OC)cc3ccccc23)CC1
InChIInChI=1S/C24H29N3O3/c1-5-26-10-12-27(13-11-26)24-18-9-7-6-8-17(18)14-20(25-24)19-15-22(29-3)23(30-4)16-21(19)28-2/h6-9,14-16H,5,10-13H2,1-4H3
InChIKeyXNQPPGJNNJBQHF-UHFFFAOYSA-N
XLogP4.07
TPSA47.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-(2,4,5-trimethoxyphenyl)isoquinoline?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-(2,4,5-trimethoxyphenyl)isoquinoline (CID 22503277) is 1-(4-ethylpiperazin-1-yl)-3-(2,4,5-trimethoxyphenyl)isoquinoline.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-3-(2,4,5-trimethoxyphenyl)isoquinoline?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-3-(2,4,5-trimethoxyphenyl)isoquinoline is CCN1CCN(c2nc(-c3cc(OC)c(OC)cc3OC)cc3ccccc23)CC1.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-3-(2,4,5-trimethoxyphenyl)isoquinoline?
The InChIKey is XNQPPGJNNJBQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-5-26-10-12-27(13-11-26)24-18-9-7-6-8-17(18)14-20(25-24)19-15-22(29-3)23(30-4)16-21(19)28-2/h6-9,14-16H,5,10-13H2,1-4H3.
What are the key properties of 1-(4-ethylpiperazin-1-yl)-3-(2,4,5-trimethoxyphenyl)isoquinoline?
1-(4-ethylpiperazin-1-yl)-3-(2,4,5-trimethoxyphenyl)isoquinoline has a molecular weight of 407.51 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-1-yl)-3-(2,4,5-trimethoxyphenyl)isoquinoline is sourced from PubChem (CID 22503277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).