3-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one

C21H23N3O3 — CID 177381156

IUPAC3-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
SMILESO=C1OC(CCCN2CCN(C(=O)c3cccnc3)CC2)c2ccccc21
InChIInChI=1S/C21H23N3O3/c25-20(16-5-3-9-22-15-16)24-13-11-23(12-14-24)10-4-8-19-17-6-1-2-7-18(17)21(26)27-19/h1-3,5-7,9,15,19H,4,8,10-14H2
InChIKeyVNCOVYVIPCRSPR-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.53
Rot. Bonds5

About 3-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one

3-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one (PubChem CID 177381156) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
PubChem CID177381156
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name3-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
SMILESO=C1OC(CCCN2CCN(C(=O)c3cccnc3)CC2)c2ccccc21
InChIInChI=1S/C21H23N3O3/c25-20(16-5-3-9-22-15-16)24-13-11-23(12-14-24)10-4-8-19-17-6-1-2-7-18(17)21(26)27-19/h1-3,5-7,9,15,19H,4,8,10-14H2
InChIKeyVNCOVYVIPCRSPR-UHFFFAOYSA-N
XLogP2.53
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[4-(4-methylbenzoyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
CID 177381148
[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 113073695
[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 3268876
[4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-pyridin-3-ylmethanone;hydrate;dihydrochloride
CID 19829443
[4-(2-chloroethyl)piperazin-1-yl]-pyridin-3-ylmethanone;hydrochloride
CID 82032366
[4-(hydroxymethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 71063622
3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propanamide
CID 826549
[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 71788592
[4-(2-hydroxybenzoyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 108533126
[4-(2-methylpropyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 60590538
2-[4-oxo-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione
CID 108543457
pyridin-3-yl-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 704367

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one (CID 177381156) is 3-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one is O=C1OC(CCCN2CCN(C(=O)c3cccnc3)CC2)c2ccccc21.
What is the InChIKey of 3-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one?
The InChIKey is VNCOVYVIPCRSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c25-20(16-5-3-9-22-15-16)24-13-11-23(12-14-24)10-4-8-19-17-6-1-2-7-18(17)21(26)27-19/h1-3,5-7,9,15,19H,4,8,10-14H2.
What are the key properties of 3-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one?
3-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one has a molecular weight of 365.43 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 177381156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).