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

C27H29N5O4 — CID 123657875

IUPAC4-[[7-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc2c1OCC2)N1CCN(C(=O)C2CCCN2)CC1
InChIInChI=1S/C27H29N5O4/c33-25-20-5-2-1-4-19(20)23(29-30-25)16-17-14-18-7-13-36-24(18)21(15-17)26(34)31-9-11-32(12-10-31)27(35)22-6-3-8-28-22/h1-2,4-5,14-15,22,28H,3,6-13,16H2,(H,30,33)
InChIKeyWRMHJHXDRWSHLG-UHFFFAOYSA-N
MW487.56 g/mol
LogP1.49
Rot. Bonds4

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

4-[[7-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one (PubChem CID 123657875) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is 4-[[7-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[7-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one
PubChem CID123657875
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name4-[[7-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc2c1OCC2)N1CCN(C(=O)C2CCCN2)CC1
InChIInChI=1S/C27H29N5O4/c33-25-20-5-2-1-4-19(20)23(29-30-25)16-17-14-18-7-13-36-24(18)21(15-17)26(34)31-9-11-32(12-10-31)27(35)22-6-3-8-28-22/h1-2,4-5,14-15,22,28H,3,6-13,16H2,(H,30,33)
InChIKeyWRMHJHXDRWSHLG-UHFFFAOYSA-N
XLogP1.49
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[7-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one (CID 123657875) is 4-[[7-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[7-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[7-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one is O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc2c1OCC2)N1CCN(C(=O)C2CCCN2)CC1.
What is the InChIKey of 4-[[7-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one?
The InChIKey is WRMHJHXDRWSHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c33-25-20-5-2-1-4-19(20)23(29-30-25)16-17-14-18-7-13-36-24(18)21(15-17)26(34)31-9-11-32(12-10-31)27(35)22-6-3-8-28-22/h1-2,4-5,14-15,22,28H,3,6-13,16H2,(H,30,33).
What are the key properties of 4-[[7-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one?
4-[[7-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one has a molecular weight of 487.56 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 123657875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).