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

C30H35N5O4 — CID 56832732

IUPAC4-[[7-[4-[2-(cyclopropylmethylamino)-2-methylpropanoyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one
SMILESCC(C)(NCC1CC1)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)cc3c2OCC3)CC1
InChIInChI=1S/C30H35N5O4/c1-30(2,31-18-19-7-8-19)29(38)35-12-10-34(11-13-35)28(37)24-16-20(15-21-9-14-39-26(21)24)17-25-22-5-3-4-6-23(22)27(36)33-32-25/h3-6,15-16,19,31H,7-14,17-18H2,1-2H3,(H,33,36)
InChIKeyJDROJPAOAZCHRC-UHFFFAOYSA-N
MW529.64 g/mol
LogP2.51
Rot. Bonds7

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

4-[[7-[4-[2-(cyclopropylmethylamino)-2-methylpropanoyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one (PubChem CID 56832732) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is 4-[[7-[4-[2-(cyclopropylmethylamino)-2-methylpropanoyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[7-[4-[2-(cyclopropylmethylamino)-2-methylpropanoyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one
PubChem CID56832732
Molecular FormulaC30H35N5O4
Molecular Weight529.64 g/mol
Exact Mass529.27
IUPAC Name4-[[7-[4-[2-(cyclopropylmethylamino)-2-methylpropanoyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one
SMILESCC(C)(NCC1CC1)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)cc3c2OCC3)CC1
InChIInChI=1S/C30H35N5O4/c1-30(2,31-18-19-7-8-19)29(38)35-12-10-34(11-13-35)28(37)24-16-20(15-21-9-14-39-26(21)24)17-25-22-5-3-4-6-23(22)27(36)33-32-25/h3-6,15-16,19,31H,7-14,17-18H2,1-2H3,(H,33,36)
InChIKeyJDROJPAOAZCHRC-UHFFFAOYSA-N
XLogP2.51
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[7-[4-[2-(cyclopropylmethylamino)-2-methylpropanoyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[1-(dimethylamino)cyclopropanecarbonyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one
CID 56832841
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
methyl 5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxylate
CID 169219975
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
4-[[3-[4-(2-cyclopentylsulfanyl-2-methylpropanoyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 56651314
[4-(cyclopropylmethyl)piperazin-1-yl]-[5-(1,4-dihydrophthalazin-1-ylmethyl)-2,3-dihydro-1-benzofuran-7-yl]methanone
CID 123856894
tert-butyl formate;4-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 155723297
tert-butyl 4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 176581489
4-[[4-fluoro-3-[4-(3-methoxypropyl)piperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 70255977

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[4-[2-(cyclopropylmethylamino)-2-methylpropanoyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[7-[4-[2-(cyclopropylmethylamino)-2-methylpropanoyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one (CID 56832732) is 4-[[7-[4-[2-(cyclopropylmethylamino)-2-methylpropanoyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[7-[4-[2-(cyclopropylmethylamino)-2-methylpropanoyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[7-[4-[2-(cyclopropylmethylamino)-2-methylpropanoyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one is CC(C)(NCC1CC1)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)cc3c2OCC3)CC1.
What is the InChIKey of 4-[[7-[4-[2-(cyclopropylmethylamino)-2-methylpropanoyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one?
The InChIKey is JDROJPAOAZCHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-30(2,31-18-19-7-8-19)29(38)35-12-10-34(11-13-35)28(37)24-16-20(15-21-9-14-39-26(21)24)17-25-22-5-3-4-6-23(22)27(36)33-32-25/h3-6,15-16,19,31H,7-14,17-18H2,1-2H3,(H,33,36).
What are the key properties of 4-[[7-[4-[2-(cyclopropylmethylamino)-2-methylpropanoyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one?
4-[[7-[4-[2-(cyclopropylmethylamino)-2-methylpropanoyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one has a molecular weight of 529.64 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[4-[2-(cyclopropylmethylamino)-2-methylpropanoyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 56832732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).