3-methyl-1-piperidin-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one;2-phenylacetic acid

C24H30N4O3 — CID 136613165

IUPAC3-methyl-1-piperidin-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one;2-phenylacetic acid
SMILESCn1nc(C2CCCCN2)c2c3c(c(=O)[nH]c21)CCCC3.O=C(O)Cc1ccccc1
InChIInChI=1S/C16H22N4O.C8H8O2/c1-20-15-13(14(19-20)12-8-4-5-9-17-12)10-6-2-3-7-11(10)16(21)18-15;9-8(10)6-7-4-2-1-3-5-7/h12,17H,2-9H2,1H3,(H,18,21);1-5H,6H2,(H,9,10)
InChIKeyVFJYEUHDCIIICK-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.27
Rot. Bonds3

About 3-methyl-1-piperidin-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one;2-phenylacetic acid

3-methyl-1-piperidin-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one;2-phenylacetic acid (PubChem CID 136613165) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-methyl-1-piperidin-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one;2-phenylacetic acid.

Molecular Properties

Compound Name3-methyl-1-piperidin-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one;2-phenylacetic acid
PubChem CID136613165
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name3-methyl-1-piperidin-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one;2-phenylacetic acid
SMILESCn1nc(C2CCCCN2)c2c3c(c(=O)[nH]c21)CCCC3.O=C(O)Cc1ccccc1
InChIInChI=1S/C16H22N4O.C8H8O2/c1-20-15-13(14(19-20)12-8-4-5-9-17-12)10-6-2-3-7-11(10)16(21)18-15;9-8(10)6-7-4-2-1-3-5-7/h12,17H,2-9H2,1H3,(H,18,21);1-5H,6H2,(H,9,10)
InChIKeyVFJYEUHDCIIICK-UHFFFAOYSA-N
XLogP3.27
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-piperidin-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one;2-phenylacetic acid?
The IUPAC name of 3-methyl-1-piperidin-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one;2-phenylacetic acid (CID 136613165) is 3-methyl-1-piperidin-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one;2-phenylacetic acid.
What is the SMILES notation for 3-methyl-1-piperidin-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one;2-phenylacetic acid?
The canonical SMILES for 3-methyl-1-piperidin-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one;2-phenylacetic acid is Cn1nc(C2CCCCN2)c2c3c(c(=O)[nH]c21)CCCC3.O=C(O)Cc1ccccc1.
What is the InChIKey of 3-methyl-1-piperidin-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one;2-phenylacetic acid?
The InChIKey is VFJYEUHDCIIICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O.C8H8O2/c1-20-15-13(14(19-20)12-8-4-5-9-17-12)10-6-2-3-7-11(10)16(21)18-15;9-8(10)6-7-4-2-1-3-5-7/h12,17H,2-9H2,1H3,(H,18,21);1-5H,6H2,(H,9,10).
What are the key properties of 3-methyl-1-piperidin-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one;2-phenylacetic acid?
3-methyl-1-piperidin-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one;2-phenylacetic acid has a molecular weight of 422.53 g/mol, XLogP of 3.27, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-piperidin-2-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one;2-phenylacetic acid is sourced from PubChem (CID 136613165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).