tert-butyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]piperazine-1-carboxylate

C18H28N4O3 — CID 69043464

IUPACtert-butyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1Cc1n[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C18H28N4O3/c1-18(2,3)25-17(24)22-9-8-19-11-12(22)10-15-13-6-4-5-7-14(13)16(23)21-20-15/h12,19H,4-11H2,1-3H3,(H,21,23)
InChIKeyNSWHRZNKVXVUPP-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.40
Rot. Bonds2

About tert-butyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]piperazine-1-carboxylate

tert-butyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]piperazine-1-carboxylate (PubChem CID 69043464) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is tert-butyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]piperazine-1-carboxylate
PubChem CID69043464
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Nametert-butyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1Cc1n[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C18H28N4O3/c1-18(2,3)25-17(24)22-9-8-19-11-12(22)10-15-13-6-4-5-7-14(13)16(23)21-20-15/h12,19H,4-11H2,1-3H3,(H,21,23)
InChIKeyNSWHRZNKVXVUPP-UHFFFAOYSA-N
XLogP1.40
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]piperazine-1-carboxylate (CID 69043464) is tert-butyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNCC1Cc1n[nH]c(=O)c2c1CCCC2.
What is the InChIKey of tert-butyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]piperazine-1-carboxylate?
The InChIKey is NSWHRZNKVXVUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-18(2,3)25-17(24)22-9-8-19-11-12(22)10-15-13-6-4-5-7-14(13)16(23)21-20-15/h12,19H,4-11H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]piperazine-1-carboxylate?
tert-butyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]piperazine-1-carboxylate has a molecular weight of 348.45 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 69043464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).