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

C21H23N5O3 — CID 166687835

IUPAC2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid
SMILESCn1cncc1-c1ccc2cnc(NC(=O)C3CCN(CC(=O)O)CC3)cc2c1
InChIInChI=1S/C21H23N5O3/c1-25-13-22-11-18(25)15-2-3-16-10-23-19(9-17(16)8-15)24-21(29)14-4-6-26(7-5-14)12-20(27)28/h2-3,8-11,13-14H,4-7,12H2,1H3,(H,27,28)(H,23,24,29)
InChIKeyVGPKGJXAXVSMNW-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.37
Rot. Bonds5

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

2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid (PubChem CID 166687835) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid
PubChem CID166687835
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid
SMILESCn1cncc1-c1ccc2cnc(NC(=O)C3CCN(CC(=O)O)CC3)cc2c1
InChIInChI=1S/C21H23N5O3/c1-25-13-22-11-18(25)15-2-3-16-10-23-19(9-17(16)8-15)24-21(29)14-4-6-26(7-5-14)12-20(27)28/h2-3,8-11,13-14H,4-7,12H2,1H3,(H,27,28)(H,23,24,29)
InChIKeyVGPKGJXAXVSMNW-UHFFFAOYSA-N
XLogP2.37
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]propanoic acid
CID 166687824
6-(3-methylimidazol-4-yl)-N-[3-(4-methylpiperidin-1-yl)prop-1-en-2-yl]isoquinolin-3-amine
CID 166954769
2-[4-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid
CID 166687833
N-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine
CID 166954914
1-cyclopropyl-N-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]piperidine-4-carbothioamide
CID 166702508
N-[1-(4,4-difluorocyclohexyl)ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine
CID 166954633
4-methyl-N-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]benzamide
CID 155295664
1-(2-fluoroethyl)-N-(6-pyrazin-2-ylisoquinolin-3-yl)piperidine-4-carboxamide
CID 138586292
1-[1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 158091038
1-[1-(2-methoxyethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 147308909
6-(3-methylimidazol-4-yl)-N-(3-piperidin-1-ylbut-1-en-2-yl)isoquinolin-3-amine
CID 166954580
2-methyl-N-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1,3-thiazole-4-carboxamide
CID 138585624

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid (CID 166687835) is 2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid is Cn1cncc1-c1ccc2cnc(NC(=O)C3CCN(CC(=O)O)CC3)cc2c1.
What is the InChIKey of 2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid?
The InChIKey is VGPKGJXAXVSMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-25-13-22-11-18(25)15-2-3-16-10-23-19(9-17(16)8-15)24-21(29)14-4-6-26(7-5-14)12-20(27)28/h2-3,8-11,13-14H,4-7,12H2,1H3,(H,27,28)(H,23,24,29).
What are the key properties of 2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid?
2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid has a molecular weight of 393.45 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 166687835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).