2-methyl-1-[4-[[7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-3-yl]methyl]piperazin-1-yl]propan-1-one

C26H28N6O2 — CID 87055776

IUPAC2-methyl-1-[4-[[7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-3-yl]methyl]piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(Cc2cnc3cc(Oc4ccc(-c5ccn[nH]5)cn4)ccc3c2)CC1
InChIInChI=1S/C26H28N6O2/c1-18(2)26(33)32-11-9-31(10-12-32)17-19-13-20-3-5-22(14-24(20)27-15-19)34-25-6-4-21(16-28-25)23-7-8-29-30-23/h3-8,13-16,18H,9-12,17H2,1-2H3,(H,29,30)
InChIKeyTYQFYVYCKZCRQG-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.11
Rot. Bonds6

About 2-methyl-1-[4-[[7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-3-yl]methyl]piperazin-1-yl]propan-1-one

2-methyl-1-[4-[[7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-3-yl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 87055776) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-methyl-1-[4-[[7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-3-yl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[[7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-3-yl]methyl]piperazin-1-yl]propan-1-one
PubChem CID87055776
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name2-methyl-1-[4-[[7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-3-yl]methyl]piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(Cc2cnc3cc(Oc4ccc(-c5ccn[nH]5)cn4)ccc3c2)CC1
InChIInChI=1S/C26H28N6O2/c1-18(2)26(33)32-11-9-31(10-12-32)17-19-13-20-3-5-22(14-24(20)27-15-19)34-25-6-4-21(16-28-25)23-7-8-29-30-23/h3-8,13-16,18H,9-12,17H2,1-2H3,(H,29,30)
InChIKeyTYQFYVYCKZCRQG-UHFFFAOYSA-N
XLogP4.11
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[[7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-3-yl]methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[[7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-3-yl]methyl]piperazin-1-yl]propan-1-one (CID 87055776) is 2-methyl-1-[4-[[7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-3-yl]methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[[7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-3-yl]methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[[7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-3-yl]methyl]piperazin-1-yl]propan-1-one is CC(C)C(=O)N1CCN(Cc2cnc3cc(Oc4ccc(-c5ccn[nH]5)cn4)ccc3c2)CC1.
What is the InChIKey of 2-methyl-1-[4-[[7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-3-yl]methyl]piperazin-1-yl]propan-1-one?
The InChIKey is TYQFYVYCKZCRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-18(2)26(33)32-11-9-31(10-12-32)17-19-13-20-3-5-22(14-24(20)27-15-19)34-25-6-4-21(16-28-25)23-7-8-29-30-23/h3-8,13-16,18H,9-12,17H2,1-2H3,(H,29,30).
What are the key properties of 2-methyl-1-[4-[[7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-3-yl]methyl]piperazin-1-yl]propan-1-one?
2-methyl-1-[4-[[7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-3-yl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 456.55 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[[7-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-3-yl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 87055776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).