1-[4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one

C23H32N4O3 — CID 27744247

IUPAC1-[4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
SMILESO=C(CN1CCN(C(=O)c2ccc(N3CCCC3=O)cc2)CC1)N1CCCCCC1
InChIInChI=1S/C23H32N4O3/c28-21-6-5-13-27(21)20-9-7-19(8-10-20)23(30)26-16-14-24(15-17-26)18-22(29)25-11-3-1-2-4-12-25/h7-10H,1-6,11-18H2
InChIKeyOVURBLMYSIJIAO-UHFFFAOYSA-N
MW412.53 g/mol
LogP1.97
Rot. Bonds4

About 1-[4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one

1-[4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one (PubChem CID 27744247) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-[4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
PubChem CID27744247
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name1-[4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
SMILESO=C(CN1CCN(C(=O)c2ccc(N3CCCC3=O)cc2)CC1)N1CCCCCC1
InChIInChI=1S/C23H32N4O3/c28-21-6-5-13-27(21)20-9-7-19(8-10-20)23(30)26-16-14-24(15-17-26)18-22(29)25-11-3-1-2-4-12-25/h7-10H,1-6,11-18H2
InChIKeyOVURBLMYSIJIAO-UHFFFAOYSA-N
XLogP1.97
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 43038526
1-[4-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 24610385
1-(azepan-1-yl)-2-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone
CID 17401505
4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carbonyl]benzamide
CID 32693348
1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-5-chlorophenyl]pyrrolidin-2-one
CID 55441070
1-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 134021429
1-(azepan-1-yl)-2-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone
CID 35610437
1-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]piperidin-2-one
CID 110882060
2-[4-[4-(aminomethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 119833975
2-[4-(4-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 26999273
1-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 3680379
2-[4-[4-(azepane-1-carbonyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57442566

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one (CID 27744247) is 1-[4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one is O=C(CN1CCN(C(=O)c2ccc(N3CCCC3=O)cc2)CC1)N1CCCCCC1.
What is the InChIKey of 1-[4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one?
The InChIKey is OVURBLMYSIJIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c28-21-6-5-13-27(21)20-9-7-19(8-10-20)23(30)26-16-14-24(15-17-26)18-22(29)25-11-3-1-2-4-12-25/h7-10H,1-6,11-18H2.
What are the key properties of 1-[4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one?
1-[4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one has a molecular weight of 412.53 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 27744247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).