tert-butyl formate;1-(4-methoxyphenyl)-4-[(3S)-3-methylpiperazin-1-yl]phthalazine

C25H32N4O3 — CID 174622475

IUPACtert-butyl formate;1-(4-methoxyphenyl)-4-[(3S)-3-methylpiperazin-1-yl]phthalazine
SMILESCC(C)(C)OC=O.COc1ccc(-c2nnc(N3CCN[C@@H](C)C3)c3ccccc23)cc1
InChIInChI=1S/C20H22N4O.C5H10O2/c1-14-13-24(12-11-21-14)20-18-6-4-3-5-17(18)19(22-23-20)15-7-9-16(25-2)10-8-15;1-5(2,3)7-4-6/h3-10,14,21H,11-13H2,1-2H3;4H,1-3H3/t14-;/m0./s1
InChIKeyDWIYHGBMGCRQBF-UQKRIMTDSA-N
MW436.56 g/mol
LogP4.06
Rot. Bonds4

About tert-butyl formate;1-(4-methoxyphenyl)-4-[(3S)-3-methylpiperazin-1-yl]phthalazine

tert-butyl formate;1-(4-methoxyphenyl)-4-[(3S)-3-methylpiperazin-1-yl]phthalazine (PubChem CID 174622475) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is tert-butyl formate;1-(4-methoxyphenyl)-4-[(3S)-3-methylpiperazin-1-yl]phthalazine.

Molecular Properties

Compound Nametert-butyl formate;1-(4-methoxyphenyl)-4-[(3S)-3-methylpiperazin-1-yl]phthalazine
PubChem CID174622475
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Nametert-butyl formate;1-(4-methoxyphenyl)-4-[(3S)-3-methylpiperazin-1-yl]phthalazine
SMILESCC(C)(C)OC=O.COc1ccc(-c2nnc(N3CCN[C@@H](C)C3)c3ccccc23)cc1
InChIInChI=1S/C20H22N4O.C5H10O2/c1-14-13-24(12-11-21-14)20-18-6-4-3-5-17(18)19(22-23-20)15-7-9-16(25-2)10-8-15;1-5(2,3)7-4-6/h3-10,14,21H,11-13H2,1-2H3;4H,1-3H3/t14-;/m0./s1
InChIKeyDWIYHGBMGCRQBF-UQKRIMTDSA-N
XLogP4.06
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;1-(4-methoxyphenyl)-4-[(3S)-3-methylpiperazin-1-yl]phthalazine?
The IUPAC name of tert-butyl formate;1-(4-methoxyphenyl)-4-[(3S)-3-methylpiperazin-1-yl]phthalazine (CID 174622475) is tert-butyl formate;1-(4-methoxyphenyl)-4-[(3S)-3-methylpiperazin-1-yl]phthalazine.
What is the SMILES notation for tert-butyl formate;1-(4-methoxyphenyl)-4-[(3S)-3-methylpiperazin-1-yl]phthalazine?
The canonical SMILES for tert-butyl formate;1-(4-methoxyphenyl)-4-[(3S)-3-methylpiperazin-1-yl]phthalazine is CC(C)(C)OC=O.COc1ccc(-c2nnc(N3CCN[C@@H](C)C3)c3ccccc23)cc1.
What is the InChIKey of tert-butyl formate;1-(4-methoxyphenyl)-4-[(3S)-3-methylpiperazin-1-yl]phthalazine?
The InChIKey is DWIYHGBMGCRQBF-UQKRIMTDSA-N. The full InChI is InChI=1S/C20H22N4O.C5H10O2/c1-14-13-24(12-11-21-14)20-18-6-4-3-5-17(18)19(22-23-20)15-7-9-16(25-2)10-8-15;1-5(2,3)7-4-6/h3-10,14,21H,11-13H2,1-2H3;4H,1-3H3/t14-;/m0./s1.
What are the key properties of tert-butyl formate;1-(4-methoxyphenyl)-4-[(3S)-3-methylpiperazin-1-yl]phthalazine?
tert-butyl formate;1-(4-methoxyphenyl)-4-[(3S)-3-methylpiperazin-1-yl]phthalazine has a molecular weight of 436.56 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;1-(4-methoxyphenyl)-4-[(3S)-3-methylpiperazin-1-yl]phthalazine is sourced from PubChem (CID 174622475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).