1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazin-2-one

C30H38N4O4 — CID 59840170

IUPAC1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazin-2-one
SMILESO=C(c1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1)N1CCCC1
InChIInChI=1S/C30H38N4O4/c35-28-23-33(30(37)25-9-7-24(8-10-25)29(36)32-18-4-5-19-32)20-21-34(28)26-11-13-27(14-12-26)38-22-6-17-31-15-2-1-3-16-31/h7-14H,1-6,15-23H2
InChIKeyDJQPOGNGZUORHI-UHFFFAOYSA-N
MW518.66 g/mol
LogP3.67
Rot. Bonds8

About 1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazin-2-one

1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazin-2-one (PubChem CID 59840170) has the molecular formula C30H38N4O4 and a molecular weight of 518.66 g/mol. Its IUPAC name is 1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazin-2-one.

Molecular Properties

Compound Name1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazin-2-one
PubChem CID59840170
Molecular FormulaC30H38N4O4
Molecular Weight518.66 g/mol
Exact Mass518.29
IUPAC Name1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazin-2-one
SMILESO=C(c1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1)N1CCCC1
InChIInChI=1S/C30H38N4O4/c35-28-23-33(30(37)25-9-7-24(8-10-25)29(36)32-18-4-5-19-32)20-21-34(28)26-11-13-27(14-12-26)38-22-6-17-31-15-2-1-3-16-31/h7-14H,1-6,15-23H2
InChIKeyDJQPOGNGZUORHI-UHFFFAOYSA-N
XLogP3.67
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-(pyridine-4-carbonyl)piperazin-2-one
CID 15987370
1-[4-[3-(azepan-1-yl)propoxy]phenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one
CID 59840184
1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-(quinoline-6-carbonyl)piperazin-2-one
CID 15987279
[4-(4-fluorophenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10342375
[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10389448
[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine
CID 142171815
4-(3,5-difluorobenzoyl)-1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one
CID 24749079
(4-methylcyclohexyl)-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]methanone
CID 10072727
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(azepan-1-yl)methanone
CID 69067342
(4-fluoro-1,3-dihydroisoindol-2-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10091307
[4-(3-piperidin-1-ylpropoxy)phenyl]-[4-(quinoxaline-2-carbonyl)piperazin-1-yl]methanone
CID 10005692
[4-(3-piperidin-1-ylpropoxy)phenyl]-(5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)methanone
CID 10048663

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazin-2-one?
The IUPAC name of 1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazin-2-one (CID 59840170) is 1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazin-2-one.
What is the SMILES notation for 1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazin-2-one?
The canonical SMILES for 1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazin-2-one is O=C(c1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1)N1CCCC1.
What is the InChIKey of 1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazin-2-one?
The InChIKey is DJQPOGNGZUORHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O4/c35-28-23-33(30(37)25-9-7-24(8-10-25)29(36)32-18-4-5-19-32)20-21-34(28)26-11-13-27(14-12-26)38-22-6-17-31-15-2-1-3-16-31/h7-14H,1-6,15-23H2.
What are the key properties of 1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazin-2-one?
1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazin-2-one has a molecular weight of 518.66 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazin-2-one is sourced from PubChem (CID 59840170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).