2-[3-[[(3S)-3-(isoquinolin-5-ylamino)piperidin-1-yl]methyl]phenoxy]ethanol

C23H27N3O2 — CID 25008156

IUPAC2-[3-[[(3S)-3-(isoquinolin-5-ylamino)piperidin-1-yl]methyl]phenoxy]ethanol
SMILESOCCOc1cccc(CN2CCC[C@H](Nc3cccc4cnccc34)C2)c1
InChIInChI=1S/C23H27N3O2/c27-12-13-28-21-7-1-4-18(14-21)16-26-11-3-6-20(17-26)25-23-8-2-5-19-15-24-10-9-22(19)23/h1-2,4-5,7-10,14-15,20,25,27H,3,6,11-13,16-17H2/t20-/m0/s1
InChIKeyVDEVCBVUHZCKCU-FQEVSTJZSA-N
MW377.49 g/mol
LogP3.68
Rot. Bonds7

About 2-[3-[[(3S)-3-(isoquinolin-5-ylamino)piperidin-1-yl]methyl]phenoxy]ethanol

2-[3-[[(3S)-3-(isoquinolin-5-ylamino)piperidin-1-yl]methyl]phenoxy]ethanol (PubChem CID 25008156) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[3-[[(3S)-3-(isoquinolin-5-ylamino)piperidin-1-yl]methyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[3-[[(3S)-3-(isoquinolin-5-ylamino)piperidin-1-yl]methyl]phenoxy]ethanol
PubChem CID25008156
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name2-[3-[[(3S)-3-(isoquinolin-5-ylamino)piperidin-1-yl]methyl]phenoxy]ethanol
SMILESOCCOc1cccc(CN2CCC[C@H](Nc3cccc4cnccc34)C2)c1
InChIInChI=1S/C23H27N3O2/c27-12-13-28-21-7-1-4-18(14-21)16-26-11-3-6-20(17-26)25-23-8-2-5-19-15-24-10-9-22(19)23/h1-2,4-5,7-10,14-15,20,25,27H,3,6,11-13,16-17H2/t20-/m0/s1
InChIKeyVDEVCBVUHZCKCU-FQEVSTJZSA-N
XLogP3.68
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3S)-3-(isoquinolin-5-ylamino)piperidin-1-yl]methyl]phenoxy]ethanol?
The IUPAC name of 2-[3-[[(3S)-3-(isoquinolin-5-ylamino)piperidin-1-yl]methyl]phenoxy]ethanol (CID 25008156) is 2-[3-[[(3S)-3-(isoquinolin-5-ylamino)piperidin-1-yl]methyl]phenoxy]ethanol.
What is the SMILES notation for 2-[3-[[(3S)-3-(isoquinolin-5-ylamino)piperidin-1-yl]methyl]phenoxy]ethanol?
The canonical SMILES for 2-[3-[[(3S)-3-(isoquinolin-5-ylamino)piperidin-1-yl]methyl]phenoxy]ethanol is OCCOc1cccc(CN2CCC[C@H](Nc3cccc4cnccc34)C2)c1.
What is the InChIKey of 2-[3-[[(3S)-3-(isoquinolin-5-ylamino)piperidin-1-yl]methyl]phenoxy]ethanol?
The InChIKey is VDEVCBVUHZCKCU-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N3O2/c27-12-13-28-21-7-1-4-18(14-21)16-26-11-3-6-20(17-26)25-23-8-2-5-19-15-24-10-9-22(19)23/h1-2,4-5,7-10,14-15,20,25,27H,3,6,11-13,16-17H2/t20-/m0/s1.
What are the key properties of 2-[3-[[(3S)-3-(isoquinolin-5-ylamino)piperidin-1-yl]methyl]phenoxy]ethanol?
2-[3-[[(3S)-3-(isoquinolin-5-ylamino)piperidin-1-yl]methyl]phenoxy]ethanol has a molecular weight of 377.49 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3S)-3-(isoquinolin-5-ylamino)piperidin-1-yl]methyl]phenoxy]ethanol is sourced from PubChem (CID 25008156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).