4-[[2-chloro-3-(piperazine-1-carbonyl)phenyl]methyl]-6-cyclobutyloxy-2H-phthalazin-1-one

C24H25ClN4O3 — CID 169220345

IUPAC4-[[2-chloro-3-(piperazine-1-carbonyl)phenyl]methyl]-6-cyclobutyloxy-2H-phthalazin-1-one
SMILESO=C(c1cccc(Cc2n[nH]c(=O)c3ccc(OC4CCC4)cc23)c1Cl)N1CCNCC1
InChIInChI=1S/C24H25ClN4O3/c25-22-15(3-1-6-19(22)24(31)29-11-9-26-10-12-29)13-21-20-14-17(32-16-4-2-5-16)7-8-18(20)23(30)28-27-21/h1,3,6-8,14,16,26H,2,4-5,9-13H2,(H,28,30)
InChIKeyOHZCBOWGMFRMTJ-UHFFFAOYSA-N
MW452.94 g/mol
LogP3.14
Rot. Bonds5

About 4-[[2-chloro-3-(piperazine-1-carbonyl)phenyl]methyl]-6-cyclobutyloxy-2H-phthalazin-1-one

4-[[2-chloro-3-(piperazine-1-carbonyl)phenyl]methyl]-6-cyclobutyloxy-2H-phthalazin-1-one (PubChem CID 169220345) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is 4-[[2-chloro-3-(piperazine-1-carbonyl)phenyl]methyl]-6-cyclobutyloxy-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[2-chloro-3-(piperazine-1-carbonyl)phenyl]methyl]-6-cyclobutyloxy-2H-phthalazin-1-one
PubChem CID169220345
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Name4-[[2-chloro-3-(piperazine-1-carbonyl)phenyl]methyl]-6-cyclobutyloxy-2H-phthalazin-1-one
SMILESO=C(c1cccc(Cc2n[nH]c(=O)c3ccc(OC4CCC4)cc23)c1Cl)N1CCNCC1
InChIInChI=1S/C24H25ClN4O3/c25-22-15(3-1-6-19(22)24(31)29-11-9-26-10-12-29)13-21-20-14-17(32-16-4-2-5-16)7-8-18(20)23(30)28-27-21/h1,3,6-8,14,16,26H,2,4-5,9-13H2,(H,28,30)
InChIKeyOHZCBOWGMFRMTJ-UHFFFAOYSA-N
XLogP3.14
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;ethane
CID 169219769
6-[4-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 169220417
N-[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]cyclopropanecarboxamide
CID 169219747
4-[[3-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carbonyl)-4-fluorophenyl]methyl]-6-cyclobutyloxy-2H-phthalazin-1-one
CID 169220259
6-cyclobutyloxy-4-[[4-fluoro-3-[4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;ethane
CID 169220024
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
6-[4-[4-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 169220378
4-[[3-(1,4-diazepane-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 25132256
methyl 5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxylate
CID 169219975
6-[4-[5-[(7-cyclopropyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 169219809
6-[2-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile
CID 169220006
5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzaldehyde;methanol
CID 169219558

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-3-(piperazine-1-carbonyl)phenyl]methyl]-6-cyclobutyloxy-2H-phthalazin-1-one?
The IUPAC name of 4-[[2-chloro-3-(piperazine-1-carbonyl)phenyl]methyl]-6-cyclobutyloxy-2H-phthalazin-1-one (CID 169220345) is 4-[[2-chloro-3-(piperazine-1-carbonyl)phenyl]methyl]-6-cyclobutyloxy-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[2-chloro-3-(piperazine-1-carbonyl)phenyl]methyl]-6-cyclobutyloxy-2H-phthalazin-1-one?
The canonical SMILES for 4-[[2-chloro-3-(piperazine-1-carbonyl)phenyl]methyl]-6-cyclobutyloxy-2H-phthalazin-1-one is O=C(c1cccc(Cc2n[nH]c(=O)c3ccc(OC4CCC4)cc23)c1Cl)N1CCNCC1.
What is the InChIKey of 4-[[2-chloro-3-(piperazine-1-carbonyl)phenyl]methyl]-6-cyclobutyloxy-2H-phthalazin-1-one?
The InChIKey is OHZCBOWGMFRMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c25-22-15(3-1-6-19(22)24(31)29-11-9-26-10-12-29)13-21-20-14-17(32-16-4-2-5-16)7-8-18(20)23(30)28-27-21/h1,3,6-8,14,16,26H,2,4-5,9-13H2,(H,28,30).
What are the key properties of 4-[[2-chloro-3-(piperazine-1-carbonyl)phenyl]methyl]-6-cyclobutyloxy-2H-phthalazin-1-one?
4-[[2-chloro-3-(piperazine-1-carbonyl)phenyl]methyl]-6-cyclobutyloxy-2H-phthalazin-1-one has a molecular weight of 452.94 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-3-(piperazine-1-carbonyl)phenyl]methyl]-6-cyclobutyloxy-2H-phthalazin-1-one is sourced from PubChem (CID 169220345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).