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

C29H33N5O4 — CID 123430478

IUPAC2-[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
SMILESCC1(C(=O)N2CCN(C(C=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)cc4c3OCC4)CC2)CCCN1
InChIInChI=1S/C29H33N5O4/c1-29(8-4-9-30-29)28(37)34-12-10-33(11-13-34)25(18-35)23-16-19(15-20-7-14-38-26(20)23)17-24-21-5-2-3-6-22(21)27(36)32-31-24/h2-3,5-6,15-16,18,25,30H,4,7-14,17H2,1H3,(H,32,36)
InChIKeyHUWKSTTVKLQZDV-UHFFFAOYSA-N
MW515.61 g/mol
LogP1.98
Rot. Bonds6

About 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

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 (PubChem CID 123430478) has the molecular formula C29H33N5O4 and a molecular weight of 515.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID123430478
Molecular FormulaC29H33N5O4
Molecular Weight515.61 g/mol
Exact Mass515.25
IUPAC Name2-[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
SMILESCC1(C(=O)N2CCN(C(C=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)cc4c3OCC4)CC2)CCCN1
InChIInChI=1S/C29H33N5O4/c1-29(8-4-9-30-29)28(37)34-12-10-33(11-13-34)25(18-35)23-16-19(15-20-7-14-38-26(20)23)17-24-21-5-2-3-6-22(21)27(36)32-31-24/h2-3,5-6,15-16,18,25,30H,4,7-14,17H2,1H3,(H,32,36)
InChIKeyHUWKSTTVKLQZDV-UHFFFAOYSA-N
XLogP1.98
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C(=O)N2CCN(C(C=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)cc4c3OCC4)CC2)CCCN1.
What is the InChIKey of 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?
The InChIKey is HUWKSTTVKLQZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4/c1-29(8-4-9-30-29)28(37)34-12-10-33(11-13-34)25(18-35)23-16-19(15-20-7-14-38-26(20)23)17-24-21-5-2-3-6-22(21)27(36)32-31-24/h2-3,5-6,15-16,18,25,30H,4,7-14,17H2,1H3,(H,32,36).
What are the key properties of 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?
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 has a molecular weight of 515.61 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123430478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).