7-methyl-8-[4-[(2-methylpyrimidin-5-yl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one

C27H31N7O3 — CID 136505912

IUPAC7-methyl-8-[4-[(2-methylpyrimidin-5-yl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
SMILESCc1ncc(CN2CCN(C(=O)c3cc4c(cc3C)[nH]c(=O)c3cnn(C5CCOCC5)c34)CC2)cn1
InChIInChI=1S/C27H31N7O3/c1-17-11-24-22(25-23(26(35)31-24)15-30-34(25)20-3-9-37-10-4-20)12-21(17)27(36)33-7-5-32(6-8-33)16-19-13-28-18(2)29-14-19/h11-15,20H,3-10,16H2,1-2H3,(H,31,35)
InChIKeyDMLNAEUEKPILAP-UHFFFAOYSA-N
MW501.59 g/mol
LogP2.59
Rot. Bonds4

About 7-methyl-8-[4-[(2-methylpyrimidin-5-yl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one

7-methyl-8-[4-[(2-methylpyrimidin-5-yl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one (PubChem CID 136505912) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is 7-methyl-8-[4-[(2-methylpyrimidin-5-yl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one.

Molecular Properties

Compound Name7-methyl-8-[4-[(2-methylpyrimidin-5-yl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
PubChem CID136505912
Molecular FormulaC27H31N7O3
Molecular Weight501.59 g/mol
Exact Mass501.25
IUPAC Name7-methyl-8-[4-[(2-methylpyrimidin-5-yl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
SMILESCc1ncc(CN2CCN(C(=O)c3cc4c(cc3C)[nH]c(=O)c3cnn(C5CCOCC5)c34)CC2)cn1
InChIInChI=1S/C27H31N7O3/c1-17-11-24-22(25-23(26(35)31-24)15-30-34(25)20-3-9-37-10-4-20)12-21(17)27(36)33-7-5-32(6-8-33)16-19-13-28-18(2)29-14-19/h11-15,20H,3-10,16H2,1-2H3,(H,31,35)
InChIKeyDMLNAEUEKPILAP-UHFFFAOYSA-N
XLogP2.59
TPSA109.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
7-methyl-1-(oxan-4-yl)-8-(4-propylpiperazine-1-carbonyl)-5H-pyrazolo[4,5-c]quinolin-4-one;hydrochloride
CID 169430023
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
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-(5-methoxypentyl)piperazine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one;hydrochloride
CID 162307711
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
7-methyl-8-[(3S)-3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136505860
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
8-[4-(2-ethoxyethyl)piperidine-1-carbonyl]-7-methyl-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
CID 136618931
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-[(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

Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-[4-[(2-methylpyrimidin-5-yl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?
The IUPAC name of 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) is 7-methyl-8-[4-[(2-methylpyrimidin-5-yl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one.
What is the SMILES notation for 7-methyl-8-[4-[(2-methylpyrimidin-5-yl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?
The canonical SMILES for 7-methyl-8-[4-[(2-methylpyrimidin-5-yl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one is Cc1ncc(CN2CCN(C(=O)c3cc4c(cc3C)[nH]c(=O)c3cnn(C5CCOCC5)c34)CC2)cn1.
What is the InChIKey of 7-methyl-8-[4-[(2-methylpyrimidin-5-yl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?
The InChIKey is DMLNAEUEKPILAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-17-11-24-22(25-23(26(35)31-24)15-30-34(25)20-3-9-37-10-4-20)12-21(17)27(36)33-7-5-32(6-8-33)16-19-13-28-18(2)29-14-19/h11-15,20H,3-10,16H2,1-2H3,(H,31,35).
What are the key properties of 7-methyl-8-[4-[(2-methylpyrimidin-5-yl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?
7-methyl-8-[4-[(2-methylpyrimidin-5-yl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one has a molecular weight of 501.59 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8-[4-[(2-methylpyrimidin-5-yl)methyl]piperazine-1-carbonyl]-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 136505912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).