2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]cyclohexan-1-ol

C27H33N3O2 — CID 22503435

IUPAC2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]cyclohexan-1-ol
SMILESCCN1CCN(c2nc(-c3ccc(OC4CCCCC4O)cc3)cc3ccccc23)CC1
InChIInChI=1S/C27H33N3O2/c1-2-29-15-17-30(18-16-29)27-23-8-4-3-7-21(23)19-24(28-27)20-11-13-22(14-12-20)32-26-10-6-5-9-25(26)31/h3-4,7-8,11-14,19,25-26,31H,2,5-6,9-10,15-18H2,1H3
InChIKeyCOZUNNVKYRPRJW-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.73
Rot. Bonds5

About 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]cyclohexan-1-ol

2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]cyclohexan-1-ol (PubChem CID 22503435) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]cyclohexan-1-ol
PubChem CID22503435
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]cyclohexan-1-ol
SMILESCCN1CCN(c2nc(-c3ccc(OC4CCCCC4O)cc3)cc3ccccc23)CC1
InChIInChI=1S/C27H33N3O2/c1-2-29-15-17-30(18-16-29)27-23-8-4-3-7-21(23)19-24(28-27)20-11-13-22(14-12-20)32-26-10-6-5-9-25(26)31/h3-4,7-8,11-14,19,25-26,31H,2,5-6,9-10,15-18H2,1H3
InChIKeyCOZUNNVKYRPRJW-UHFFFAOYSA-N
XLogP4.73
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]cyclohexan-1-ol?
The IUPAC name of 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]cyclohexan-1-ol (CID 22503435) is 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]cyclohexan-1-ol.
What is the SMILES notation for 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]cyclohexan-1-ol?
The canonical SMILES for 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]cyclohexan-1-ol is CCN1CCN(c2nc(-c3ccc(OC4CCCCC4O)cc3)cc3ccccc23)CC1.
What is the InChIKey of 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]cyclohexan-1-ol?
The InChIKey is COZUNNVKYRPRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-2-29-15-17-30(18-16-29)27-23-8-4-3-7-21(23)19-24(28-27)20-11-13-22(14-12-20)32-26-10-6-5-9-25(26)31/h3-4,7-8,11-14,19,25-26,31H,2,5-6,9-10,15-18H2,1H3.
What are the key properties of 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]cyclohexan-1-ol?
2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]cyclohexan-1-ol has a molecular weight of 431.58 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenoxy]cyclohexan-1-ol is sourced from PubChem (CID 22503435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).