2-[1-(6-methoxyisoquinolin-3-yl)piperidin-4-yl]ethylcarbamic acid

C18H23N3O3 — CID 67136591

IUPAC2-[1-(6-methoxyisoquinolin-3-yl)piperidin-4-yl]ethylcarbamic acid
SMILESCOc1ccc2cnc(N3CCC(CCNC(=O)O)CC3)cc2c1
InChIInChI=1S/C18H23N3O3/c1-24-16-3-2-14-12-20-17(11-15(14)10-16)21-8-5-13(6-9-21)4-7-19-18(22)23/h2-3,10-13,19H,4-9H2,1H3,(H,22,23)
InChIKeyQDRASICIQNUYAA-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.12
Rot. Bonds5

About 2-[1-(6-methoxyisoquinolin-3-yl)piperidin-4-yl]ethylcarbamic acid

2-[1-(6-methoxyisoquinolin-3-yl)piperidin-4-yl]ethylcarbamic acid (PubChem CID 67136591) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[1-(6-methoxyisoquinolin-3-yl)piperidin-4-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[1-(6-methoxyisoquinolin-3-yl)piperidin-4-yl]ethylcarbamic acid
PubChem CID67136591
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name2-[1-(6-methoxyisoquinolin-3-yl)piperidin-4-yl]ethylcarbamic acid
SMILESCOc1ccc2cnc(N3CCC(CCNC(=O)O)CC3)cc2c1
InChIInChI=1S/C18H23N3O3/c1-24-16-3-2-14-12-20-17(11-15(14)10-16)21-8-5-13(6-9-21)4-7-19-18(22)23/h2-3,10-13,19H,4-9H2,1H3,(H,22,23)
InChIKeyQDRASICIQNUYAA-UHFFFAOYSA-N
XLogP3.12
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-methoxyisoquinolin-3-yl)piperidin-4-yl]ethylcarbamic acid?
The IUPAC name of 2-[1-(6-methoxyisoquinolin-3-yl)piperidin-4-yl]ethylcarbamic acid (CID 67136591) is 2-[1-(6-methoxyisoquinolin-3-yl)piperidin-4-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[1-(6-methoxyisoquinolin-3-yl)piperidin-4-yl]ethylcarbamic acid?
The canonical SMILES for 2-[1-(6-methoxyisoquinolin-3-yl)piperidin-4-yl]ethylcarbamic acid is COc1ccc2cnc(N3CCC(CCNC(=O)O)CC3)cc2c1.
What is the InChIKey of 2-[1-(6-methoxyisoquinolin-3-yl)piperidin-4-yl]ethylcarbamic acid?
The InChIKey is QDRASICIQNUYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-24-16-3-2-14-12-20-17(11-15(14)10-16)21-8-5-13(6-9-21)4-7-19-18(22)23/h2-3,10-13,19H,4-9H2,1H3,(H,22,23).
What are the key properties of 2-[1-(6-methoxyisoquinolin-3-yl)piperidin-4-yl]ethylcarbamic acid?
2-[1-(6-methoxyisoquinolin-3-yl)piperidin-4-yl]ethylcarbamic acid has a molecular weight of 329.40 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-methoxyisoquinolin-3-yl)piperidin-4-yl]ethylcarbamic acid is sourced from PubChem (CID 67136591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).