4-[[7-[4-[1-(dimethylamino)cyclopropanecarbonyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one

C28H31N5O4 — CID 56832841

IUPAC4-[[7-[4-[1-(dimethylamino)cyclopropanecarbonyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one
SMILESCN(C)C1(C(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)cc4c3OCC4)CC2)CC1
InChIInChI=1S/C28H31N5O4/c1-31(2)28(8-9-28)27(36)33-12-10-32(11-13-33)26(35)22-16-18(15-19-7-14-37-24(19)22)17-23-20-5-3-4-6-21(20)25(34)30-29-23/h3-6,15-16H,7-14,17H2,1-2H3,(H,30,34)
InChIKeyAEXOIHKFMOYAPY-UHFFFAOYSA-N
MW501.59 g/mol
LogP1.83
Rot. Bonds5

About 4-[[7-[4-[1-(dimethylamino)cyclopropanecarbonyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one

4-[[7-[4-[1-(dimethylamino)cyclopropanecarbonyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one (PubChem CID 56832841) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is 4-[[7-[4-[1-(dimethylamino)cyclopropanecarbonyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[7-[4-[1-(dimethylamino)cyclopropanecarbonyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one
PubChem CID56832841
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Name4-[[7-[4-[1-(dimethylamino)cyclopropanecarbonyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one
SMILESCN(C)C1(C(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)cc4c3OCC4)CC2)CC1
InChIInChI=1S/C28H31N5O4/c1-31(2)28(8-9-28)27(36)33-12-10-32(11-13-33)26(35)22-16-18(15-19-7-14-37-24(19)22)17-23-20-5-3-4-6-21(20)25(34)30-29-23/h3-6,15-16H,7-14,17H2,1-2H3,(H,30,34)
InChIKeyAEXOIHKFMOYAPY-UHFFFAOYSA-N
XLogP1.83
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[7-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one
CID 123657875
4-[[7-[4-[2-(cyclopropylmethylamino)-2-methylpropanoyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one
CID 56832732
4-[[7-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one
CID 56832782
4-[[7-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one
CID 56832892
4-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methyl]-2H-phthalazin-1-one
CID 56833203
N-[2-[(1-aminocyclopentanecarbonyl)amino]ethyl]-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 123853890
2-[4-(2-methylpyrrolidine-2-carbonyl)piperazin-1-yl]-2-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-yl]acetaldehyde
CID 123430478
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548
4-[[4-fluoro-3-(4-hydroxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
CID 161356670
methyl 5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxylate
CID 169219975
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657
4-[[4-fluoro-3-[4-[2-(4-methylpiperazin-1-yl)acetyl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 176580620

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[4-[1-(dimethylamino)cyclopropanecarbonyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[7-[4-[1-(dimethylamino)cyclopropanecarbonyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one (CID 56832841) is 4-[[7-[4-[1-(dimethylamino)cyclopropanecarbonyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[7-[4-[1-(dimethylamino)cyclopropanecarbonyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[7-[4-[1-(dimethylamino)cyclopropanecarbonyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one is CN(C)C1(C(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)cc4c3OCC4)CC2)CC1.
What is the InChIKey of 4-[[7-[4-[1-(dimethylamino)cyclopropanecarbonyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one?
The InChIKey is AEXOIHKFMOYAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-31(2)28(8-9-28)27(36)33-12-10-32(11-13-33)26(35)22-16-18(15-19-7-14-37-24(19)22)17-23-20-5-3-4-6-21(20)25(34)30-29-23/h3-6,15-16H,7-14,17H2,1-2H3,(H,30,34).
What are the key properties of 4-[[7-[4-[1-(dimethylamino)cyclopropanecarbonyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one?
4-[[7-[4-[1-(dimethylamino)cyclopropanecarbonyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one has a molecular weight of 501.59 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[4-[1-(dimethylamino)cyclopropanecarbonyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 56832841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).