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

C20H32N4O4 — CID 66965449

IUPACtert-butyl N-[5-[[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetyl]amino]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCNC(=O)Cc1n[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C20H32N4O4/c1-20(2,3)28-19(27)22-12-8-4-7-11-21-17(25)13-16-14-9-5-6-10-15(14)18(26)24-23-16/h4-13H2,1-3H3,(H,21,25)(H,22,27)(H,24,26)
InChIKeyQVUHQNPLSDNSIZ-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.00
Rot. Bonds8

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

tert-butyl N-[5-[[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetyl]amino]pentyl]carbamate (PubChem CID 66965449) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetyl]amino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetyl]amino]pentyl]carbamate
PubChem CID66965449
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC Nametert-butyl N-[5-[[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetyl]amino]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCNC(=O)Cc1n[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C20H32N4O4/c1-20(2,3)28-19(27)22-12-8-4-7-11-21-17(25)13-16-14-9-5-6-10-15(14)18(26)24-23-16/h4-13H2,1-3H3,(H,21,25)(H,22,27)(H,24,26)
InChIKeyQVUHQNPLSDNSIZ-UHFFFAOYSA-N
XLogP2.00
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.00
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-[5-[[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetyl]amino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetyl]amino]pentyl]carbamate (CID 66965449) is tert-butyl N-[5-[[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetyl]amino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetyl]amino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetyl]amino]pentyl]carbamate is CC(C)(C)OC(=O)NCCCCCNC(=O)Cc1n[nH]c(=O)c2c1CCCC2.
What is the InChIKey of tert-butyl N-[5-[[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetyl]amino]pentyl]carbamate?
The InChIKey is QVUHQNPLSDNSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4/c1-20(2,3)28-19(27)22-12-8-4-7-11-21-17(25)13-16-14-9-5-6-10-15(14)18(26)24-23-16/h4-13H2,1-3H3,(H,21,25)(H,22,27)(H,24,26).
What are the key properties of tert-butyl N-[5-[[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetyl]amino]pentyl]carbamate?
tert-butyl N-[5-[[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetyl]amino]pentyl]carbamate has a molecular weight of 392.50 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetyl]amino]pentyl]carbamate is sourced from PubChem (CID 66965449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).