3-[2-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione

C21H19N5O3 — CID 51269992

IUPAC3-[2-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCCC1c1nc2ccccc2[nH]1
InChIInChI=1S/C21H19N5O3/c27-18(12-26-21(29)14-7-2-1-6-13(14)20(28)24-26)25-11-5-10-17(25)19-22-15-8-3-4-9-16(15)23-19/h1-4,6-9,17H,5,10-12H2,(H,22,23)(H,24,28)
InChIKeyJEIPUSSJXWZRJY-UHFFFAOYSA-N
MW389.42 g/mol
LogP1.93
Rot. Bonds3

About 3-[2-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione

3-[2-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione (PubChem CID 51269992) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 3-[2-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name3-[2-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
PubChem CID51269992
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name3-[2-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCCC1c1nc2ccccc2[nH]1
InChIInChI=1S/C21H19N5O3/c27-18(12-26-21(29)14-7-2-1-6-13(14)20(28)24-26)25-11-5-10-17(25)19-22-15-8-3-4-9-16(15)23-19/h1-4,6-9,17H,5,10-12H2,(H,22,23)(H,24,28)
InChIKeyJEIPUSSJXWZRJY-UHFFFAOYSA-N
XLogP1.93
TPSA103.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 95807203
2-[2-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 51492726
3-[2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 51338957
3-[3-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1H-quinoxalin-2-one
CID 72929082
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 92512790
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 43841790
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 92576442
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 110225725
2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-3H-quinazolin-4-one
CID 136851165
2-[2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-3H-quinazolin-4-one
CID 136664971
(3aR,7aR)-2-[3-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124787208
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 51269932

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione?
The IUPAC name of 3-[2-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione (CID 51269992) is 3-[2-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione.
What is the SMILES notation for 3-[2-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione?
The canonical SMILES for 3-[2-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione is O=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCCC1c1nc2ccccc2[nH]1.
What is the InChIKey of 3-[2-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione?
The InChIKey is JEIPUSSJXWZRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c27-18(12-26-21(29)14-7-2-1-6-13(14)20(28)24-26)25-11-5-10-17(25)19-22-15-8-3-4-9-16(15)23-19/h1-4,6-9,17H,5,10-12H2,(H,22,23)(H,24,28).
What are the key properties of 3-[2-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione?
3-[2-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione has a molecular weight of 389.42 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione is sourced from PubChem (CID 51269992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).