1-(4-ethylpiperazin-1-yl)-3-[4-(oxolan-2-yl)phenyl]isoquinoline

C25H29N3O — CID 22503585

IUPAC1-(4-ethylpiperazin-1-yl)-3-[4-(oxolan-2-yl)phenyl]isoquinoline
SMILESCCN1CCN(c2nc(-c3ccc(C4CCCO4)cc3)cc3ccccc23)CC1
InChIInChI=1S/C25H29N3O/c1-2-27-13-15-28(16-14-27)25-22-7-4-3-6-21(22)18-23(26-25)19-9-11-20(12-10-19)24-8-5-17-29-24/h3-4,6-7,9-12,18,24H,2,5,8,13-17H2,1H3
InChIKeyBYDAYFJDEKEDMO-UHFFFAOYSA-N
MW387.53 g/mol
LogP4.90
Rot. Bonds4

About 1-(4-ethylpiperazin-1-yl)-3-[4-(oxolan-2-yl)phenyl]isoquinoline

1-(4-ethylpiperazin-1-yl)-3-[4-(oxolan-2-yl)phenyl]isoquinoline (PubChem CID 22503585) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-3-[4-(oxolan-2-yl)phenyl]isoquinoline.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-3-[4-(oxolan-2-yl)phenyl]isoquinoline
PubChem CID22503585
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC Name1-(4-ethylpiperazin-1-yl)-3-[4-(oxolan-2-yl)phenyl]isoquinoline
SMILESCCN1CCN(c2nc(-c3ccc(C4CCCO4)cc3)cc3ccccc23)CC1
InChIInChI=1S/C25H29N3O/c1-2-27-13-15-28(16-14-27)25-22-7-4-3-6-21(22)18-23(26-25)19-9-11-20(12-10-19)24-8-5-17-29-24/h3-4,6-7,9-12,18,24H,2,5,8,13-17H2,1H3
InChIKeyBYDAYFJDEKEDMO-UHFFFAOYSA-N
XLogP4.90
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-[4-(oxolan-2-yl)phenyl]isoquinoline?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-[4-(oxolan-2-yl)phenyl]isoquinoline (CID 22503585) is 1-(4-ethylpiperazin-1-yl)-3-[4-(oxolan-2-yl)phenyl]isoquinoline.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-3-[4-(oxolan-2-yl)phenyl]isoquinoline?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-3-[4-(oxolan-2-yl)phenyl]isoquinoline is CCN1CCN(c2nc(-c3ccc(C4CCCO4)cc3)cc3ccccc23)CC1.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-3-[4-(oxolan-2-yl)phenyl]isoquinoline?
The InChIKey is BYDAYFJDEKEDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O/c1-2-27-13-15-28(16-14-27)25-22-7-4-3-6-21(22)18-23(26-25)19-9-11-20(12-10-19)24-8-5-17-29-24/h3-4,6-7,9-12,18,24H,2,5,8,13-17H2,1H3.
What are the key properties of 1-(4-ethylpiperazin-1-yl)-3-[4-(oxolan-2-yl)phenyl]isoquinoline?
1-(4-ethylpiperazin-1-yl)-3-[4-(oxolan-2-yl)phenyl]isoquinoline has a molecular weight of 387.53 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-1-yl)-3-[4-(oxolan-2-yl)phenyl]isoquinoline is sourced from PubChem (CID 22503585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).