methyl 1-[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]piperidine-4-carboxylate

C20H25N3O4 — CID 51153821

IUPACmethyl 1-[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2nn(CC(C)C)c(=O)c3ccccc23)CC1
InChIInChI=1S/C20H25N3O4/c1-13(2)12-23-18(24)16-7-5-4-6-15(16)17(21-23)19(25)22-10-8-14(9-11-22)20(26)27-3/h4-7,13-14H,8-12H2,1-3H3
InChIKeyGNAKNTXUIKNEBL-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.08
Rot. Bonds4

About methyl 1-[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]piperidine-4-carboxylate

methyl 1-[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]piperidine-4-carboxylate (PubChem CID 51153821) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is methyl 1-[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]piperidine-4-carboxylate
PubChem CID51153821
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Namemethyl 1-[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2nn(CC(C)C)c(=O)c3ccccc23)CC1
InChIInChI=1S/C20H25N3O4/c1-13(2)12-23-18(24)16-7-5-4-6-15(16)17(21-23)19(25)22-10-8-14(9-11-22)20(26)27-3/h4-7,13-14H,8-12H2,1-3H3
InChIKeyGNAKNTXUIKNEBL-UHFFFAOYSA-N
XLogP2.08
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-benzoylpiperidine-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one
CID 55501102
4-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one;hydrochloride
CID 119624762
4-(3-aminopyrrolidine-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one;hydrochloride
CID 75513715
4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 9294544
4-[3-(methylamino)piperidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 119492763
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-(2-methylpropyl)phthalazin-1-one;hydrochloride
CID 119638650
4-(1,4-diazepane-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one
CID 119417936
4-[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 112836332
2-ethyl-4-(4-methoxypiperidine-1-carbonyl)phthalazin-1-one
CID 56810543
N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55710882
[2-oxo-2-[4-(phenylcarbamoyl)piperidin-1-yl]ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55468490
4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 8641571

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]piperidine-4-carboxylate (CID 51153821) is methyl 1-[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2nn(CC(C)C)c(=O)c3ccccc23)CC1.
What is the InChIKey of methyl 1-[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]piperidine-4-carboxylate?
The InChIKey is GNAKNTXUIKNEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-13(2)12-23-18(24)16-7-5-4-6-15(16)17(21-23)19(25)22-10-8-14(9-11-22)20(26)27-3/h4-7,13-14H,8-12H2,1-3H3.
What are the key properties of methyl 1-[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]piperidine-4-carboxylate?
methyl 1-[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]piperidine-4-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 51153821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).