tert-butyl N-[3-[[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetyl]amino]propyl]carbamate

C18H28N4O4 — CID 66965864

IUPACtert-butyl N-[3-[[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)Cc1n[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C18H28N4O4/c1-18(2,3)26-17(25)20-10-6-9-19-15(23)11-14-12-7-4-5-8-13(12)16(24)22-21-14/h4-11H2,1-3H3,(H,19,23)(H,20,25)(H,22,24)
InChIKeyOZXNTLSQGUUBHI-UHFFFAOYSA-N
MW364.45 g/mol
LogP1.22
Rot. Bonds6

About tert-butyl N-[3-[[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetyl]amino]propyl]carbamate

tert-butyl N-[3-[[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetyl]amino]propyl]carbamate (PubChem CID 66965864) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetyl]amino]propyl]carbamate
PubChem CID66965864
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC Nametert-butyl N-[3-[[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)Cc1n[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C18H28N4O4/c1-18(2,3)26-17(25)20-10-6-9-19-15(23)11-14-12-7-4-5-8-13(12)16(24)22-21-14/h4-11H2,1-3H3,(H,19,23)(H,20,25)(H,22,24)
InChIKeyOZXNTLSQGUUBHI-UHFFFAOYSA-N
XLogP1.22
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetyl]amino]propyl]carbamate (CID 66965864) is tert-butyl N-[3-[[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetyl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNC(=O)Cc1n[nH]c(=O)c2c1CCCC2.
What is the InChIKey of tert-butyl N-[3-[[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetyl]amino]propyl]carbamate?
The InChIKey is OZXNTLSQGUUBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4/c1-18(2,3)26-17(25)20-10-6-9-19-15(23)11-14-12-7-4-5-8-13(12)16(24)22-21-14/h4-11H2,1-3H3,(H,19,23)(H,20,25)(H,22,24).
What are the key properties of tert-butyl N-[3-[[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetyl]amino]propyl]carbamate?
tert-butyl N-[3-[[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetyl]amino]propyl]carbamate has a molecular weight of 364.45 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetyl]amino]propyl]carbamate is sourced from PubChem (CID 66965864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).