2-[4-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid

C20H21N5O3 — CID 166687833

IUPAC2-[4-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(C(=O)Nc2cc3cc(-c4cn[nH]c4)ccc3cn2)CC1
InChIInChI=1S/C20H21N5O3/c26-19(27)12-25-5-3-13(4-6-25)20(28)24-18-8-16-7-14(17-10-22-23-11-17)1-2-15(16)9-21-18/h1-2,7-11,13H,3-6,12H2,(H,22,23)(H,26,27)(H,21,24,28)
InChIKeyRHVXHGCJIWTEJU-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.36
Rot. Bonds5

About 2-[4-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid

2-[4-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid (PubChem CID 166687833) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[4-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid
PubChem CID166687833
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name2-[4-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(C(=O)Nc2cc3cc(-c4cn[nH]c4)ccc3cn2)CC1
InChIInChI=1S/C20H21N5O3/c26-19(27)12-25-5-3-13(4-6-25)20(28)24-18-8-16-7-14(17-10-22-23-11-17)1-2-15(16)9-21-18/h1-2,7-11,13H,3-6,12H2,(H,22,23)(H,26,27)(H,21,24,28)
InChIKeyRHVXHGCJIWTEJU-UHFFFAOYSA-N
XLogP2.36
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid (CID 166687833) is 2-[4-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid is O=C(O)CN1CCC(C(=O)Nc2cc3cc(-c4cn[nH]c4)ccc3cn2)CC1.
What is the InChIKey of 2-[4-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid?
The InChIKey is RHVXHGCJIWTEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c26-19(27)12-25-5-3-13(4-6-25)20(28)24-18-8-16-7-14(17-10-22-23-11-17)1-2-15(16)9-21-18/h1-2,7-11,13H,3-6,12H2,(H,22,23)(H,26,27)(H,21,24,28).
What are the key properties of 2-[4-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid?
2-[4-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid has a molecular weight of 379.42 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 166687833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).