6-[4-[7-methyl-1-(oxan-4-yl)-4-oxo-5H-pyrazolo[4,5-c]quinoline-8-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

C27H27N7O3 — CID 136505763

IUPAC6-[4-[7-methyl-1-(oxan-4-yl)-4-oxo-5H-pyrazolo[4,5-c]quinoline-8-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCN(c2ccc(C#N)cn2)CC1
InChIInChI=1S/C27H27N7O3/c1-17-12-23-21(25-22(26(35)31-23)16-30-34(25)19-4-10-37-11-5-19)13-20(17)27(36)33-8-6-32(7-9-33)24-3-2-18(14-28)15-29-24/h2-3,12-13,15-16,19H,4-11H2,1H3,(H,31,35)
InChIKeyXDERDTPZYHAJIK-UHFFFAOYSA-N
MW497.56 g/mol
LogP2.77
Rot. Bonds3

About 6-[4-[7-methyl-1-(oxan-4-yl)-4-oxo-5H-pyrazolo[4,5-c]quinoline-8-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[7-methyl-1-(oxan-4-yl)-4-oxo-5H-pyrazolo[4,5-c]quinoline-8-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 136505763) has the molecular formula C27H27N7O3 and a molecular weight of 497.56 g/mol. Its IUPAC name is 6-[4-[7-methyl-1-(oxan-4-yl)-4-oxo-5H-pyrazolo[4,5-c]quinoline-8-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[7-methyl-1-(oxan-4-yl)-4-oxo-5H-pyrazolo[4,5-c]quinoline-8-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID136505763
Molecular FormulaC27H27N7O3
Molecular Weight497.56 g/mol
Exact Mass497.22
IUPAC Name6-[4-[7-methyl-1-(oxan-4-yl)-4-oxo-5H-pyrazolo[4,5-c]quinoline-8-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCN(c2ccc(C#N)cn2)CC1
InChIInChI=1S/C27H27N7O3/c1-17-12-23-21(25-22(26(35)31-23)16-30-34(25)19-4-10-37-11-5-19)13-20(17)27(36)33-8-6-32(7-9-33)24-3-2-18(14-28)15-29-24/h2-3,12-13,15-16,19H,4-11H2,1H3,(H,31,35)
InChIKeyXDERDTPZYHAJIK-UHFFFAOYSA-N
XLogP2.77
TPSA120.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-methyl-8-[4-[(2-methylpyrimidin-5-yl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136505912
7-methyl-1-(oxan-4-yl)-8-(4-propylpiperazine-1-carbonyl)-5H-pyrazolo[4,5-c]quinolin-4-one;hydrochloride
CID 169430023
7-methyl-8-[4-[(6-methyl-2-pyridinyl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136505824
8-[4-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136505829
8-[4-(5-methoxypentyl)piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one;hydrochloride
CID 162307711
8-[4-[(4,6-dimethoxypyrimidin-2-yl)methyl]piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136505772
8-[4-(2-ethoxyethyl)piperidine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136618931
8-(2,4-dimethylpiperazine-1-carbonyl)-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136505783
8-[(3S)-4-[(1-ethylpyrazol-3-yl)methyl]-3-methylpiperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136505856
7-methyl-8-[(3S)-3-methyl-4-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136505889
8-[4-(5-methoxypentyl)piperazine-1-carbonyl]-7-methyl-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136619104
8-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136505542

Frequently Asked Questions

What is the IUPAC name of 6-[4-[7-methyl-1-(oxan-4-yl)-4-oxo-5H-pyrazolo[4,5-c]quinoline-8-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[7-methyl-1-(oxan-4-yl)-4-oxo-5H-pyrazolo[4,5-c]quinoline-8-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 136505763) is 6-[4-[7-methyl-1-(oxan-4-yl)-4-oxo-5H-pyrazolo[4,5-c]quinoline-8-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[7-methyl-1-(oxan-4-yl)-4-oxo-5H-pyrazolo[4,5-c]quinoline-8-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[7-methyl-1-(oxan-4-yl)-4-oxo-5H-pyrazolo[4,5-c]quinoline-8-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is Cc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCN(c2ccc(C#N)cn2)CC1.
What is the InChIKey of 6-[4-[7-methyl-1-(oxan-4-yl)-4-oxo-5H-pyrazolo[4,5-c]quinoline-8-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is XDERDTPZYHAJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3/c1-17-12-23-21(25-22(26(35)31-23)16-30-34(25)19-4-10-37-11-5-19)13-20(17)27(36)33-8-6-32(7-9-33)24-3-2-18(14-28)15-29-24/h2-3,12-13,15-16,19H,4-11H2,1H3,(H,31,35).
What are the key properties of 6-[4-[7-methyl-1-(oxan-4-yl)-4-oxo-5H-pyrazolo[4,5-c]quinoline-8-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[7-methyl-1-(oxan-4-yl)-4-oxo-5H-pyrazolo[4,5-c]quinoline-8-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 497.56 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[7-methyl-1-(oxan-4-yl)-4-oxo-5H-pyrazolo[4,5-c]quinoline-8-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 136505763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).