1-(4-ethylpiperazin-1-yl)-3-(2-phenylmethoxy-4-pyridinyl)isoquinoline

C27H28N4O — CID 22502709

IUPAC1-(4-ethylpiperazin-1-yl)-3-(2-phenylmethoxy-4-pyridinyl)isoquinoline
SMILESCCN1CCN(c2nc(-c3ccnc(OCc4ccccc4)c3)cc3ccccc23)CC1
InChIInChI=1S/C27H28N4O/c1-2-30-14-16-31(17-15-30)27-24-11-7-6-10-22(24)18-25(29-27)23-12-13-28-26(19-23)32-20-21-8-4-3-5-9-21/h3-13,18-19H,2,14-17,20H2,1H3
InChIKeyCJRHHEATTLAVCN-UHFFFAOYSA-N
MW424.55 g/mol
LogP5.02
Rot. Bonds6

About 1-(4-ethylpiperazin-1-yl)-3-(2-phenylmethoxy-4-pyridinyl)isoquinoline

1-(4-ethylpiperazin-1-yl)-3-(2-phenylmethoxy-4-pyridinyl)isoquinoline (PubChem CID 22502709) has the molecular formula C27H28N4O and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-3-(2-phenylmethoxy-4-pyridinyl)isoquinoline.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-3-(2-phenylmethoxy-4-pyridinyl)isoquinoline
PubChem CID22502709
Molecular FormulaC27H28N4O
Molecular Weight424.55 g/mol
Exact Mass424.23
IUPAC Name1-(4-ethylpiperazin-1-yl)-3-(2-phenylmethoxy-4-pyridinyl)isoquinoline
SMILESCCN1CCN(c2nc(-c3ccnc(OCc4ccccc4)c3)cc3ccccc23)CC1
InChIInChI=1S/C27H28N4O/c1-2-30-14-16-31(17-15-30)27-24-11-7-6-10-22(24)18-25(29-27)23-12-13-28-26(19-23)32-20-21-8-4-3-5-9-21/h3-13,18-19H,2,14-17,20H2,1H3
InChIKeyCJRHHEATTLAVCN-UHFFFAOYSA-N
XLogP5.02
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-(2-phenylmethoxy-4-pyridinyl)isoquinoline?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-(2-phenylmethoxy-4-pyridinyl)isoquinoline (CID 22502709) is 1-(4-ethylpiperazin-1-yl)-3-(2-phenylmethoxy-4-pyridinyl)isoquinoline.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-3-(2-phenylmethoxy-4-pyridinyl)isoquinoline?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-3-(2-phenylmethoxy-4-pyridinyl)isoquinoline is CCN1CCN(c2nc(-c3ccnc(OCc4ccccc4)c3)cc3ccccc23)CC1.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-3-(2-phenylmethoxy-4-pyridinyl)isoquinoline?
The InChIKey is CJRHHEATTLAVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O/c1-2-30-14-16-31(17-15-30)27-24-11-7-6-10-22(24)18-25(29-27)23-12-13-28-26(19-23)32-20-21-8-4-3-5-9-21/h3-13,18-19H,2,14-17,20H2,1H3.
What are the key properties of 1-(4-ethylpiperazin-1-yl)-3-(2-phenylmethoxy-4-pyridinyl)isoquinoline?
1-(4-ethylpiperazin-1-yl)-3-(2-phenylmethoxy-4-pyridinyl)isoquinoline has a molecular weight of 424.55 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-1-yl)-3-(2-phenylmethoxy-4-pyridinyl)isoquinoline is sourced from PubChem (CID 22502709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).