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

C22H25N5O3 — CID 166687824

IUPAC2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCC(C(=O)Nc2cc3cc(-c4cncn4C)ccc3cn2)CC1
InChIInChI=1S/C22H25N5O3/c1-14(22(29)30)27-7-5-15(6-8-27)21(28)25-20-10-18-9-16(3-4-17(18)11-24-20)19-12-23-13-26(19)2/h3-4,9-15H,5-8H2,1-2H3,(H,29,30)(H,24,25,28)
InChIKeyRARQSAQXSYHMGD-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.76
Rot. Bonds5

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

2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]propanoic acid (PubChem CID 166687824) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]propanoic acid
PubChem CID166687824
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCC(C(=O)Nc2cc3cc(-c4cncn4C)ccc3cn2)CC1
InChIInChI=1S/C22H25N5O3/c1-14(22(29)30)27-7-5-15(6-8-27)21(28)25-20-10-18-9-16(3-4-17(18)11-24-20)19-12-23-13-26(19)2/h3-4,9-15H,5-8H2,1-2H3,(H,29,30)(H,24,25,28)
InChIKeyRARQSAQXSYHMGD-UHFFFAOYSA-N
XLogP2.76
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]propanoic acid with MolForge

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Related Compounds

2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid
CID 166687835
6-(3-methylimidazol-4-yl)-N-(3-piperidin-1-ylbut-1-en-2-yl)isoquinolin-3-amine
CID 166954580
N-[1-(4,4-difluorocyclohexyl)ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine
CID 166954633
1-cyclopropyl-N-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]piperidine-4-carbothioamide
CID 166702508
4-methyl-N-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]benzamide
CID 155295664
N-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine
CID 166954914
2-[4-[(5-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]propanoic acid
CID 119924327
6-(3-methylimidazol-4-yl)-N-[3-(4-methylpiperidin-1-yl)prop-1-en-2-yl]isoquinolin-3-amine
CID 166954769
2-methyl-N-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1,3-thiazole-4-carboxamide
CID 138585624
N-[6-(5-formyl-3-pyridinyl)isoquinolin-3-yl]-1-methylpiperidine-4-carboxamide
CID 138586260
N-methyl-5-[3-[(1-methylpiperidine-4-carbonyl)amino]isoquinolin-6-yl]pyridine-3-carboxamide
CID 138586300
N-[7-(3-methylimidazol-4-yl)quinazolin-2-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 138587014

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]propanoic acid (CID 166687824) is 2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]propanoic acid is CC(C(=O)O)N1CCC(C(=O)Nc2cc3cc(-c4cncn4C)ccc3cn2)CC1.
What is the InChIKey of 2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]propanoic acid?
The InChIKey is RARQSAQXSYHMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-14(22(29)30)27-7-5-15(6-8-27)21(28)25-20-10-18-9-16(3-4-17(18)11-24-20)19-12-23-13-26(19)2/h3-4,9-15H,5-8H2,1-2H3,(H,29,30)(H,24,25,28).
What are the key properties of 2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]propanoic acid?
2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]propanoic acid has a molecular weight of 407.47 g/mol, XLogP of 2.76, 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]propanoic acid is sourced from PubChem (CID 166687824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).