3-benzyl-4-oxo-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]phthalazine-1-carboxamide

C26H30N4O3 — CID 86960960

IUPAC3-benzyl-4-oxo-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]phthalazine-1-carboxamide
SMILESCC(C)NC(=O)C1CCCC(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)C1
InChIInChI=1S/C26H30N4O3/c1-17(2)27-24(31)19-11-8-12-20(15-19)28-25(32)23-21-13-6-7-14-22(21)26(33)30(29-23)16-18-9-4-3-5-10-18/h3-7,9-10,13-14,17,19-20H,8,11-12,15-16H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyIOANKOSDTTTWTA-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.26
Rot. Bonds6

About 3-benzyl-4-oxo-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]phthalazine-1-carboxamide

3-benzyl-4-oxo-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]phthalazine-1-carboxamide (PubChem CID 86960960) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-benzyl-4-oxo-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-4-oxo-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]phthalazine-1-carboxamide
PubChem CID86960960
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name3-benzyl-4-oxo-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]phthalazine-1-carboxamide
SMILESCC(C)NC(=O)C1CCCC(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)C1
InChIInChI=1S/C26H30N4O3/c1-17(2)27-24(31)19-11-8-12-20(15-19)28-25(32)23-21-13-6-7-14-22(21)26(33)30(29-23)16-18-9-4-3-5-10-18/h3-7,9-10,13-14,17,19-20H,8,11-12,15-16H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyIOANKOSDTTTWTA-UHFFFAOYSA-N
XLogP3.26
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-N-cyclohexyl-4-oxophthalazine-1-carboxamide
CID 4811377
3-benzyl-N-(2,3-dimethylcyclohexyl)-4-oxophthalazine-1-carboxamide
CID 46539807
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7276880
3-benzyl-4-oxo-N-[1-(oxolan-2-yl)ethyl]phthalazine-1-carboxamide
CID 42950890
N-[1-(1-adamantyl)ethyl]-3-benzyl-4-oxophthalazine-1-carboxamide
CID 5030237
3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide
CID 39211839
3-benzyl-4-oxo-N-(2-pyrrolidin-1-ylbutyl)phthalazine-1-carboxamide
CID 43064928
3-benzyl-4-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]phthalazine-1-carboxamide
CID 2472792
3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057
3-benzyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-oxophthalazine-1-carboxamide
CID 55725176
1-(3-benzyl-4-oxophthalazine-1-carbonyl)-N-cyclopropylpiperidine-4-carboxamide
CID 55903511
3-benzyl-N-[3-(cyclopropanecarbonylamino)phenyl]-4-oxophthalazine-1-carboxamide
CID 46570301

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-oxo-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]phthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-4-oxo-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]phthalazine-1-carboxamide (CID 86960960) is 3-benzyl-4-oxo-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]phthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-4-oxo-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]phthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-4-oxo-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]phthalazine-1-carboxamide is CC(C)NC(=O)C1CCCC(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)C1.
What is the InChIKey of 3-benzyl-4-oxo-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]phthalazine-1-carboxamide?
The InChIKey is IOANKOSDTTTWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-17(2)27-24(31)19-11-8-12-20(15-19)28-25(32)23-21-13-6-7-14-22(21)26(33)30(29-23)16-18-9-4-3-5-10-18/h3-7,9-10,13-14,17,19-20H,8,11-12,15-16H2,1-2H3,(H,27,31)(H,28,32).
What are the key properties of 3-benzyl-4-oxo-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]phthalazine-1-carboxamide?
3-benzyl-4-oxo-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]phthalazine-1-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-oxo-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]phthalazine-1-carboxamide is sourced from PubChem (CID 86960960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).