N-[2-[(1-aminocyclopentanecarbonyl)amino]ethyl]-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide

C26H29N5O4 — CID 123853890

IUPACN-[2-[(1-aminocyclopentanecarbonyl)amino]ethyl]-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESNC1(C(=O)NCCNC(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)cc3c2OCC3)CCCC1
InChIInChI=1S/C26H29N5O4/c27-26(8-3-4-9-26)25(34)29-11-10-28-23(32)20-14-16(13-17-7-12-35-22(17)20)15-21-18-5-1-2-6-19(18)24(33)31-30-21/h1-2,5-6,13-14H,3-4,7-12,15,27H2,(H,28,32)(H,29,34)(H,31,33)
InChIKeyXDFIQSLPJNAMNZ-UHFFFAOYSA-N
MW475.55 g/mol
LogP1.57
Rot. Bonds7

About N-[2-[(1-aminocyclopentanecarbonyl)amino]ethyl]-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide

N-[2-[(1-aminocyclopentanecarbonyl)amino]ethyl]-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 123853890) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is N-[2-[(1-aminocyclopentanecarbonyl)amino]ethyl]-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

Compound NameN-[2-[(1-aminocyclopentanecarbonyl)amino]ethyl]-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
PubChem CID123853890
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC NameN-[2-[(1-aminocyclopentanecarbonyl)amino]ethyl]-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESNC1(C(=O)NCCNC(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)cc3c2OCC3)CCCC1
InChIInChI=1S/C26H29N5O4/c27-26(8-3-4-9-26)25(34)29-11-10-28-23(32)20-14-16(13-17-7-12-35-22(17)20)15-21-18-5-1-2-6-19(18)24(33)31-30-21/h1-2,5-6,13-14H,3-4,7-12,15,27H2,(H,28,32)(H,29,34)(H,31,33)
InChIKeyXDFIQSLPJNAMNZ-UHFFFAOYSA-N
XLogP1.57
TPSA139.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one
CID 123657875
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
methyl 5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxylate
CID 169219975
4-[[7-[4-[2-(cyclopropylmethylamino)-2-methylpropanoyl]piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one
CID 56832732
2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(2-piperidin-1-ylethyl)benzamide
CID 166090180
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
2-fluoro-N-[2-(oxan-4-yl)ethyl]-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
CID 166090263
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
6-fluoro-N-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-4H-1,3-benzodioxine-8-carboxamide
CID 70807031
CID 101350938
CID 101350938
N-[2-[(1-aminocyclohexanecarbonyl)amino]ethyl]benzamide;hydrochloride
CID 119278245

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-aminocyclopentanecarbonyl)amino]ethyl]-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The IUPAC name of N-[2-[(1-aminocyclopentanecarbonyl)amino]ethyl]-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide (CID 123853890) is N-[2-[(1-aminocyclopentanecarbonyl)amino]ethyl]-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide.
What is the SMILES notation for N-[2-[(1-aminocyclopentanecarbonyl)amino]ethyl]-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The canonical SMILES for N-[2-[(1-aminocyclopentanecarbonyl)amino]ethyl]-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide is NC1(C(=O)NCCNC(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)cc3c2OCC3)CCCC1.
What is the InChIKey of N-[2-[(1-aminocyclopentanecarbonyl)amino]ethyl]-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
The InChIKey is XDFIQSLPJNAMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c27-26(8-3-4-9-26)25(34)29-11-10-28-23(32)20-14-16(13-17-7-12-35-22(17)20)15-21-18-5-1-2-6-19(18)24(33)31-30-21/h1-2,5-6,13-14H,3-4,7-12,15,27H2,(H,28,32)(H,29,34)(H,31,33).
What are the key properties of N-[2-[(1-aminocyclopentanecarbonyl)amino]ethyl]-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide?
N-[2-[(1-aminocyclopentanecarbonyl)amino]ethyl]-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 475.55 g/mol, XLogP of 1.57, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-aminocyclopentanecarbonyl)amino]ethyl]-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 123853890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).