tert-butyl [4-[(7-methoxyphthalazin-1-yl)oxymethyl]piperidin-1-yl] carbonate

C20H27N3O5 — CID 67065380

IUPACtert-butyl [4-[(7-methoxyphthalazin-1-yl)oxymethyl]piperidin-1-yl] carbonate
SMILESCOc1ccc2cnnc(OCC3CCN(OC(=O)OC(C)(C)C)CC3)c2c1
InChIInChI=1S/C20H27N3O5/c1-20(2,3)27-19(24)28-23-9-7-14(8-10-23)13-26-18-17-11-16(25-4)6-5-15(17)12-21-22-18/h5-6,11-12,14H,7-10,13H2,1-4H3
InChIKeyMTRXIHYTYMGLNW-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.60
Rot. Bonds5

About tert-butyl [4-[(7-methoxyphthalazin-1-yl)oxymethyl]piperidin-1-yl] carbonate

tert-butyl [4-[(7-methoxyphthalazin-1-yl)oxymethyl]piperidin-1-yl] carbonate (PubChem CID 67065380) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is tert-butyl [4-[(7-methoxyphthalazin-1-yl)oxymethyl]piperidin-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[(7-methoxyphthalazin-1-yl)oxymethyl]piperidin-1-yl] carbonate
PubChem CID67065380
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Nametert-butyl [4-[(7-methoxyphthalazin-1-yl)oxymethyl]piperidin-1-yl] carbonate
SMILESCOc1ccc2cnnc(OCC3CCN(OC(=O)OC(C)(C)C)CC3)c2c1
InChIInChI=1S/C20H27N3O5/c1-20(2,3)27-19(24)28-23-9-7-14(8-10-23)13-26-18-17-11-16(25-4)6-5-15(17)12-21-22-18/h5-6,11-12,14H,7-10,13H2,1-4H3
InChIKeyMTRXIHYTYMGLNW-UHFFFAOYSA-N
XLogP3.60
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[(7-methoxyphthalazin-1-yl)oxymethyl]piperidin-1-yl] carbonate?
The IUPAC name of tert-butyl [4-[(7-methoxyphthalazin-1-yl)oxymethyl]piperidin-1-yl] carbonate (CID 67065380) is tert-butyl [4-[(7-methoxyphthalazin-1-yl)oxymethyl]piperidin-1-yl] carbonate.
What is the SMILES notation for tert-butyl [4-[(7-methoxyphthalazin-1-yl)oxymethyl]piperidin-1-yl] carbonate?
The canonical SMILES for tert-butyl [4-[(7-methoxyphthalazin-1-yl)oxymethyl]piperidin-1-yl] carbonate is COc1ccc2cnnc(OCC3CCN(OC(=O)OC(C)(C)C)CC3)c2c1.
What is the InChIKey of tert-butyl [4-[(7-methoxyphthalazin-1-yl)oxymethyl]piperidin-1-yl] carbonate?
The InChIKey is MTRXIHYTYMGLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-20(2,3)27-19(24)28-23-9-7-14(8-10-23)13-26-18-17-11-16(25-4)6-5-15(17)12-21-22-18/h5-6,11-12,14H,7-10,13H2,1-4H3.
What are the key properties of tert-butyl [4-[(7-methoxyphthalazin-1-yl)oxymethyl]piperidin-1-yl] carbonate?
tert-butyl [4-[(7-methoxyphthalazin-1-yl)oxymethyl]piperidin-1-yl] carbonate has a molecular weight of 389.45 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[(7-methoxyphthalazin-1-yl)oxymethyl]piperidin-1-yl] carbonate is sourced from PubChem (CID 67065380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).