1-[3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]pyrrolidin-1-yl]-2-methylpropan-1-one

C21H23N7O — CID 170313063

IUPAC1-[3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(c2nc3c([nH]2)c(N)nc2cc(-c4ccn[nH]4)ccc23)C1
InChIInChI=1S/C21H23N7O/c1-11(2)21(29)28-8-6-13(10-28)20-25-17-14-4-3-12(15-5-7-23-27-15)9-16(14)24-19(22)18(17)26-20/h3-5,7,9,11,13H,6,8,10H2,1-2H3,(H2,22,24)(H,23,27)(H,25,26)
InChIKeyIPELVTXCCKJXFQ-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.06
Rot. Bonds3

About 1-[3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]pyrrolidin-1-yl]-2-methylpropan-1-one

1-[3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]pyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 170313063) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is 1-[3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]pyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID170313063
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name1-[3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC(c2nc3c([nH]2)c(N)nc2cc(-c4ccn[nH]4)ccc23)C1
InChIInChI=1S/C21H23N7O/c1-11(2)21(29)28-8-6-13(10-28)20-25-17-14-4-3-12(15-5-7-23-27-15)9-16(14)24-19(22)18(17)26-20/h3-5,7,9,11,13H,6,8,10H2,1-2H3,(H2,22,24)(H,23,27)(H,25,26)
InChIKeyIPELVTXCCKJXFQ-UHFFFAOYSA-N
XLogP3.06
TPSA116.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]pyrrolidin-1-yl]-2-methylpropan-1-one (CID 170313063) is 1-[3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]pyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]pyrrolidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC(c2nc3c([nH]2)c(N)nc2cc(-c4ccn[nH]4)ccc23)C1.
What is the InChIKey of 1-[3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is IPELVTXCCKJXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c1-11(2)21(29)28-8-6-13(10-28)20-25-17-14-4-3-12(15-5-7-23-27-15)9-16(14)24-19(22)18(17)26-20/h3-5,7,9,11,13H,6,8,10H2,1-2H3,(H2,22,24)(H,23,27)(H,25,26).
What are the key properties of 1-[3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]pyrrolidin-1-yl]-2-methylpropan-1-one?
1-[3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]pyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 389.46 g/mol, XLogP of 3.06, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-7-(1H-pyrazol-5-yl)-3H-imidazo[4,5-c]quinolin-2-yl]pyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 170313063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).