3-methyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one

C17H22N4O3 — CID 120997883

IUPAC3-methyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2c(C(=O)N3CCC(N4CCNCC4)C3)cccc21
InChIInChI=1S/C17H22N4O3/c1-19-14-4-2-3-13(15(14)24-17(19)23)16(22)21-8-5-12(11-21)20-9-6-18-7-10-20/h2-4,12,18H,5-11H2,1H3
InChIKeyIXCNNWJXKFGHGW-UHFFFAOYSA-N
MW330.39 g/mol
LogP0.25
Rot. Bonds2

About 3-methyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one

3-methyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one (PubChem CID 120997883) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-methyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one
PubChem CID120997883
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name3-methyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2c(C(=O)N3CCC(N4CCNCC4)C3)cccc21
InChIInChI=1S/C17H22N4O3/c1-19-14-4-2-3-13(15(14)24-17(19)23)16(22)21-8-5-12(11-21)20-9-6-18-7-10-20/h2-4,12,18H,5-11H2,1H3
InChIKeyIXCNNWJXKFGHGW-UHFFFAOYSA-N
XLogP0.25
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996871
(2-bromophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995656
2,3-dihydro-1,4-benzodioxin-5-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997730
8-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 120996295
[2-(2-methoxyethoxy)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994646
1-methyl-3-[3-oxo-3-(3-piperazin-1-ylpyrrolidin-1-yl)propyl]benzimidazol-2-one;hydrochloride
CID 120995124
(5-cyclopropyl-1-methylpyrazol-4-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995300
N-methyl-N-[2-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]cyclopropanecarboxamide;hydrochloride
CID 120995494
methyl 5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)furan-2-carboxylate
CID 120996909
(4-bromo-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994588
(3-piperazin-1-ylpyrrolidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 120997118
(2-chloro-5-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997116

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one (CID 120997883) is 3-methyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one is Cn1c(=O)oc2c(C(=O)N3CCC(N4CCNCC4)C3)cccc21.
What is the InChIKey of 3-methyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one?
The InChIKey is IXCNNWJXKFGHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-19-14-4-2-3-13(15(14)24-17(19)23)16(22)21-8-5-12(11-21)20-9-6-18-7-10-20/h2-4,12,18H,5-11H2,1H3.
What are the key properties of 3-methyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one?
3-methyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one has a molecular weight of 330.39 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 120997883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).