2-[4-[3-methyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile

C21H21N7O — CID 162643652

IUPAC2-[4-[3-methyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile
SMILESCn1c(=O)n(C2CCN(CC#N)CC2)c2c3cc(-c4cn[nH]c4)ccc3ncc21
InChIInChI=1S/C21H21N7O/c1-26-19-13-23-18-3-2-14(15-11-24-25-12-15)10-17(18)20(19)28(21(26)29)16-4-7-27(8-5-16)9-6-22/h2-3,10-13,16H,4-5,7-9H2,1H3,(H,24,25)
InChIKeyLEDUPWXDJPCNBV-UHFFFAOYSA-N
MW387.45 g/mol
LogP2.44
Rot. Bonds3

About 2-[4-[3-methyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile

2-[4-[3-methyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile (PubChem CID 162643652) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is 2-[4-[3-methyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[3-methyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile
PubChem CID162643652
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name2-[4-[3-methyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile
SMILESCn1c(=O)n(C2CCN(CC#N)CC2)c2c3cc(-c4cn[nH]c4)ccc3ncc21
InChIInChI=1S/C21H21N7O/c1-26-19-13-23-18-3-2-14(15-11-24-25-12-15)10-17(18)20(19)28(21(26)29)16-4-7-27(8-5-16)9-6-22/h2-3,10-13,16H,4-5,7-9H2,1H3,(H,24,25)
InChIKeyLEDUPWXDJPCNBV-UHFFFAOYSA-N
XLogP2.44
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-methyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[3-methyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile (CID 162643652) is 2-[4-[3-methyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[3-methyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[3-methyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile is Cn1c(=O)n(C2CCN(CC#N)CC2)c2c3cc(-c4cn[nH]c4)ccc3ncc21.
What is the InChIKey of 2-[4-[3-methyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile?
The InChIKey is LEDUPWXDJPCNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O/c1-26-19-13-23-18-3-2-14(15-11-24-25-12-15)10-17(18)20(19)28(21(26)29)16-4-7-27(8-5-16)9-6-22/h2-3,10-13,16H,4-5,7-9H2,1H3,(H,24,25).
What are the key properties of 2-[4-[3-methyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile?
2-[4-[3-methyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile has a molecular weight of 387.45 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-methyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]acetonitrile is sourced from PubChem (CID 162643652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).