isoquinoline-1-carboxylic acid;4-(3-piperidin-4-yloxypyrazin-2-yl)morpholine;hydrochloride

C23H28ClN5O4 — CID 158102505

IUPACisoquinoline-1-carboxylic acid;4-(3-piperidin-4-yloxypyrazin-2-yl)morpholine;hydrochloride
SMILESCl.O=C(O)c1nccc2ccccc12.c1cnc(N2CCOCC2)c(OC2CCNCC2)n1
InChIInChI=1S/C13H20N4O2.C10H7NO2.ClH/c1-3-14-4-2-11(1)19-13-12(15-5-6-16-13)17-7-9-18-10-8-17;12-10(13)9-8-4-2-1-3-7(8)5-6-11-9;/h5-6,11,14H,1-4,7-10H2;1-6H,(H,12,13);1H
InChIKeyBDVWPSMCSAZQDX-UHFFFAOYSA-N
MW473.96 g/mol
LogP2.80
Rot. Bonds4

About isoquinoline-1-carboxylic acid;4-(3-piperidin-4-yloxypyrazin-2-yl)morpholine;hydrochloride

isoquinoline-1-carboxylic acid;4-(3-piperidin-4-yloxypyrazin-2-yl)morpholine;hydrochloride (PubChem CID 158102505) has the molecular formula C23H28ClN5O4 and a molecular weight of 473.96 g/mol. Its IUPAC name is isoquinoline-1-carboxylic acid;4-(3-piperidin-4-yloxypyrazin-2-yl)morpholine;hydrochloride.

Molecular Properties

Compound Nameisoquinoline-1-carboxylic acid;4-(3-piperidin-4-yloxypyrazin-2-yl)morpholine;hydrochloride
PubChem CID158102505
Molecular FormulaC23H28ClN5O4
Molecular Weight473.96 g/mol
Exact Mass473.18
IUPAC Nameisoquinoline-1-carboxylic acid;4-(3-piperidin-4-yloxypyrazin-2-yl)morpholine;hydrochloride
SMILESCl.O=C(O)c1nccc2ccccc12.c1cnc(N2CCOCC2)c(OC2CCNCC2)n1
InChIInChI=1S/C13H20N4O2.C10H7NO2.ClH/c1-3-14-4-2-11(1)19-13-12(15-5-6-16-13)17-7-9-18-10-8-17;12-10(13)9-8-4-2-1-3-7(8)5-6-11-9;/h5-6,11,14H,1-4,7-10H2;1-6H,(H,12,13);1H
InChIKeyBDVWPSMCSAZQDX-UHFFFAOYSA-N
XLogP2.80
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of isoquinoline-1-carboxylic acid;4-(3-piperidin-4-yloxypyrazin-2-yl)morpholine;hydrochloride?
The IUPAC name of isoquinoline-1-carboxylic acid;4-(3-piperidin-4-yloxypyrazin-2-yl)morpholine;hydrochloride (CID 158102505) is isoquinoline-1-carboxylic acid;4-(3-piperidin-4-yloxypyrazin-2-yl)morpholine;hydrochloride.
What is the SMILES notation for isoquinoline-1-carboxylic acid;4-(3-piperidin-4-yloxypyrazin-2-yl)morpholine;hydrochloride?
The canonical SMILES for isoquinoline-1-carboxylic acid;4-(3-piperidin-4-yloxypyrazin-2-yl)morpholine;hydrochloride is Cl.O=C(O)c1nccc2ccccc12.c1cnc(N2CCOCC2)c(OC2CCNCC2)n1.
What is the InChIKey of isoquinoline-1-carboxylic acid;4-(3-piperidin-4-yloxypyrazin-2-yl)morpholine;hydrochloride?
The InChIKey is BDVWPSMCSAZQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2.C10H7NO2.ClH/c1-3-14-4-2-11(1)19-13-12(15-5-6-16-13)17-7-9-18-10-8-17;12-10(13)9-8-4-2-1-3-7(8)5-6-11-9;/h5-6,11,14H,1-4,7-10H2;1-6H,(H,12,13);1H.
What are the key properties of isoquinoline-1-carboxylic acid;4-(3-piperidin-4-yloxypyrazin-2-yl)morpholine;hydrochloride?
isoquinoline-1-carboxylic acid;4-(3-piperidin-4-yloxypyrazin-2-yl)morpholine;hydrochloride has a molecular weight of 473.96 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinoline-1-carboxylic acid;4-(3-piperidin-4-yloxypyrazin-2-yl)morpholine;hydrochloride is sourced from PubChem (CID 158102505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).