[1-[5-cyclohexyl-6-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]piperidin-4-yl]methanol;hydrochloride

C28H36ClN5O2 — CID 160939130

IUPAC[1-[5-cyclohexyl-6-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]piperidin-4-yl]methanol;hydrochloride
SMILESCl.OCC1CCN(c2cnc(C3CCCCC3)c(OC3CN(c4ccc5ccccc5n4)C3)n2)CC1
InChIInChI=1S/C28H35N5O2.ClH/c34-19-20-12-14-32(15-13-20)26-16-29-27(22-7-2-1-3-8-22)28(31-26)35-23-17-33(18-23)25-11-10-21-6-4-5-9-24(21)30-25;/h4-6,9-11,16,20,22-23,34H,1-3,7-8,12-15,17-19H2;1H
InChIKeyNKQYSCNXRNTUJN-UHFFFAOYSA-N
MW510.08 g/mol
LogP4.97
Rot. Bonds6

About [1-[5-cyclohexyl-6-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]piperidin-4-yl]methanol;hydrochloride

[1-[5-cyclohexyl-6-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]piperidin-4-yl]methanol;hydrochloride (PubChem CID 160939130) has the molecular formula C28H36ClN5O2 and a molecular weight of 510.08 g/mol. Its IUPAC name is [1-[5-cyclohexyl-6-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]piperidin-4-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[1-[5-cyclohexyl-6-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]piperidin-4-yl]methanol;hydrochloride
PubChem CID160939130
Molecular FormulaC28H36ClN5O2
Molecular Weight510.08 g/mol
Exact Mass509.26
IUPAC Name[1-[5-cyclohexyl-6-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]piperidin-4-yl]methanol;hydrochloride
SMILESCl.OCC1CCN(c2cnc(C3CCCCC3)c(OC3CN(c4ccc5ccccc5n4)C3)n2)CC1
InChIInChI=1S/C28H35N5O2.ClH/c34-19-20-12-14-32(15-13-20)26-16-29-27(22-7-2-1-3-8-22)28(31-26)35-23-17-33(18-23)25-11-10-21-6-4-5-9-24(21)30-25;/h4-6,9-11,16,20,22-23,34H,1-3,7-8,12-15,17-19H2;1H
InChIKeyNKQYSCNXRNTUJN-UHFFFAOYSA-N
XLogP4.97
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.08
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[5-cyclohexyl-6-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]piperidin-4-yl]methanol;hydrochloride?
The IUPAC name of [1-[5-cyclohexyl-6-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]piperidin-4-yl]methanol;hydrochloride (CID 160939130) is [1-[5-cyclohexyl-6-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]piperidin-4-yl]methanol;hydrochloride.
What is the SMILES notation for [1-[5-cyclohexyl-6-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]piperidin-4-yl]methanol;hydrochloride?
The canonical SMILES for [1-[5-cyclohexyl-6-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]piperidin-4-yl]methanol;hydrochloride is Cl.OCC1CCN(c2cnc(C3CCCCC3)c(OC3CN(c4ccc5ccccc5n4)C3)n2)CC1.
What is the InChIKey of [1-[5-cyclohexyl-6-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]piperidin-4-yl]methanol;hydrochloride?
The InChIKey is NKQYSCNXRNTUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2.ClH/c34-19-20-12-14-32(15-13-20)26-16-29-27(22-7-2-1-3-8-22)28(31-26)35-23-17-33(18-23)25-11-10-21-6-4-5-9-24(21)30-25;/h4-6,9-11,16,20,22-23,34H,1-3,7-8,12-15,17-19H2;1H.
What are the key properties of [1-[5-cyclohexyl-6-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]piperidin-4-yl]methanol;hydrochloride?
[1-[5-cyclohexyl-6-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]piperidin-4-yl]methanol;hydrochloride has a molecular weight of 510.08 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-cyclohexyl-6-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]piperidin-4-yl]methanol;hydrochloride is sourced from PubChem (CID 160939130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).