tert-butyl N-[3-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate

C22H25N3O5 — CID 157040041

IUPACtert-butyl N-[3-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate
SMILESCOc1cc2c(Cc3cccc(NC(=O)OC(C)(C)C)c3)n[nH]c(=O)c2cc1OC
InChIInChI=1S/C22H25N3O5/c1-22(2,3)30-21(27)23-14-8-6-7-13(9-14)10-17-15-11-18(28-4)19(29-5)12-16(15)20(26)25-24-17/h6-9,11-12H,10H2,1-5H3,(H,23,27)(H,25,26)
InChIKeyWKHPONLTCVXBMV-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.88
Rot. Bonds5

About tert-butyl N-[3-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate

tert-butyl N-[3-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate (PubChem CID 157040041) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is tert-butyl N-[3-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate
PubChem CID157040041
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Nametert-butyl N-[3-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate
SMILESCOc1cc2c(Cc3cccc(NC(=O)OC(C)(C)C)c3)n[nH]c(=O)c2cc1OC
InChIInChI=1S/C22H25N3O5/c1-22(2,3)30-21(27)23-14-8-6-7-13(9-14)10-17-15-11-18(28-4)19(29-5)12-16(15)20(26)25-24-17/h6-9,11-12H,10H2,1-5H3,(H,23,27)(H,25,26)
InChIKeyWKHPONLTCVXBMV-UHFFFAOYSA-N
XLogP3.88
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[[4-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-methylsulfamoyl]carbamate
CID 167430137
tert-butyl N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate
CID 157040003
tert-butyl N-[[3-[(6,7-dimethoxy-3-methyl-4-oxophthalazin-1-yl)methyl]phenyl]sulfamoyl]carbamate
CID 157040166
tert-butyl N-[3-[(2-hydroxy-4-methoxyphenyl)methyl]phenyl]carbamate
CID 140869030
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106
tert-butyl N-[3-(3,3-dimethylbutyl)phenyl]carbamate
CID 139689119
tert-butyl N-[4-[(4-oxo-3H-phthalazin-1-yl)methyl]anilino]sulfanylcarbamate
CID 163859841
tert-butyl N-[3-(methylsulfinylmethyl)phenyl]carbamate
CID 169088988
tert-butyl N-[3-(2-oxobutyl)phenyl]carbamate
CID 158977134
potassium trifluoro-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]boranuide
CID 171374143
4-oxo-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]butanamide
CID 88999580
1-[1-[(3-methylphenyl)methyl]-4-oxo-3H-phthalazin-6-yl]-3-pyridin-3-ylurea
CID 69152090

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate (CID 157040041) is tert-butyl N-[3-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate is COc1cc2c(Cc3cccc(NC(=O)OC(C)(C)C)c3)n[nH]c(=O)c2cc1OC.
What is the InChIKey of tert-butyl N-[3-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate?
The InChIKey is WKHPONLTCVXBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-22(2,3)30-21(27)23-14-8-6-7-13(9-14)10-17-15-11-18(28-4)19(29-5)12-16(15)20(26)25-24-17/h6-9,11-12H,10H2,1-5H3,(H,23,27)(H,25,26).
What are the key properties of tert-butyl N-[3-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate?
tert-butyl N-[3-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate has a molecular weight of 411.46 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(6,7-dimethoxy-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]carbamate is sourced from PubChem (CID 157040041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).