3-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]benzamide

C26H27N5O3 — CID 134286708

IUPAC3-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]benzamide
SMILESCOc1cc(C(=O)NC2CCC(c3n[nH]c(=O)c4ccccc34)CC2)ccc1-c1cnn(C)c1
InChIInChI=1S/C26H27N5O3/c1-31-15-18(14-27-31)20-12-9-17(13-23(20)34-2)25(32)28-19-10-7-16(8-11-19)24-21-5-3-4-6-22(21)26(33)30-29-24/h3-6,9,12-16,19H,7-8,10-11H2,1-2H3,(H,28,32)(H,30,33)
InChIKeyCDZYOTNCFMMLNU-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.79
Rot. Bonds5

About 3-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]benzamide

3-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]benzamide (PubChem CID 134286708) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 3-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]benzamide.

Molecular Properties

Compound Name3-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]benzamide
PubChem CID134286708
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name3-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]benzamide
SMILESCOc1cc(C(=O)NC2CCC(c3n[nH]c(=O)c4ccccc34)CC2)ccc1-c1cnn(C)c1
InChIInChI=1S/C26H27N5O3/c1-31-15-18(14-27-31)20-12-9-17(13-23(20)34-2)25(32)28-19-10-7-16(8-11-19)24-21-5-3-4-6-22(21)26(33)30-29-24/h3-6,9,12-16,19H,7-8,10-11H2,1-2H3,(H,28,32)(H,30,33)
InChIKeyCDZYOTNCFMMLNU-UHFFFAOYSA-N
XLogP3.79
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-4-(1H-pyrazol-4-yl)benzamide
CID 134286476
2-methoxy-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-4-(1H-pyrazol-4-yl)benzamide
CID 134286776
tert-butyl 3-[[3-methoxy-4-(1-methylpyrazol-4-yl)benzoyl]amino]pyrrolidine-1-carboxylate
CID 175084829
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methoxy-4-(1-methylpyrazol-4-yl)benzamide
CID 162690629
6-fluoro-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 134286586
1-methyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]indazole-6-carboxamide
CID 118673697
7-(difluoromethoxy)-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 134286661
N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-7-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide
CID 134286565
7-(2-methyl-1,3-thiazol-5-yl)-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 134578463
1-methyl-N-[6-(4-oxo-3H-phthalazin-1-yl)spiro[3.3]heptan-2-yl]indole-6-carboxamide
CID 118673755
3,4,5-trimethoxy-N-[1-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]piperidin-3-yl]benzamide
CID 171676603
N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 134286405

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]benzamide?
The IUPAC name of 3-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]benzamide (CID 134286708) is 3-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]benzamide.
What is the SMILES notation for 3-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]benzamide?
The canonical SMILES for 3-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]benzamide is COc1cc(C(=O)NC2CCC(c3n[nH]c(=O)c4ccccc34)CC2)ccc1-c1cnn(C)c1.
What is the InChIKey of 3-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]benzamide?
The InChIKey is CDZYOTNCFMMLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-31-15-18(14-27-31)20-12-9-17(13-23(20)34-2)25(32)28-19-10-7-16(8-11-19)24-21-5-3-4-6-22(21)26(33)30-29-24/h3-6,9,12-16,19H,7-8,10-11H2,1-2H3,(H,28,32)(H,30,33).
What are the key properties of 3-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]benzamide?
3-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]benzamide has a molecular weight of 457.53 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-(4-oxo-3H-phthalazin-1-yl)cyclohexyl]benzamide is sourced from PubChem (CID 134286708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).