[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone

C25H38N4O4 — CID 10389448

IUPAC[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
SMILESO=C(c1ccc(OCCCN2CCCCC2)cc1)N1CCCN(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C25H38N4O4/c30-24(27-13-4-14-28(16-15-27)25(31)29-17-20-32-21-18-29)22-6-8-23(9-7-22)33-19-5-12-26-10-2-1-3-11-26/h6-9H,1-5,10-21H2
InChIKeyOQTAARCJDVWSSD-UHFFFAOYSA-N
MW458.60 g/mol
LogP2.54
Rot. Bonds6

About [4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone

[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone (PubChem CID 10389448) has the molecular formula C25H38N4O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is [4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
PubChem CID10389448
Molecular FormulaC25H38N4O4
Molecular Weight458.60 g/mol
Exact Mass458.29
IUPAC Name[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
SMILESO=C(c1ccc(OCCCN2CCCCC2)cc1)N1CCCN(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C25H38N4O4/c30-24(27-13-4-14-28(16-15-27)25(31)29-17-20-32-21-18-29)22-6-8-23(9-7-22)33-19-5-12-26-10-2-1-3-11-26/h6-9H,1-5,10-21H2
InChIKeyOQTAARCJDVWSSD-UHFFFAOYSA-N
XLogP2.54
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 52.54
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

[4-(4-fluorophenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10342375
[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine
CID 142171815
1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazin-2-one
CID 59840170
(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-(3-piperidin-1-ylpropoxy)phenyl]-(5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)methanone
CID 10048663
methane;4-(2-methoxyethyl)morpholine;4-[2-(4-methylphenoxy)ethyl]morpholine;1-[2-(4-methylphenoxy)ethyl]pyrrolidine;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 157308320
[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 110638166
[4-(3-piperidin-1-ylpropoxy)phenyl]-[4-(quinoxaline-2-carbonyl)piperazin-1-yl]methanone
CID 10005692
morpholin-4-yl-[6-(3-piperidin-1-ylpropoxy)quinolin-2-yl]methanone
CID 11516523
(4-fluoro-1,3-dihydroisoindol-2-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10091307
3-amino-1-morpholin-4-yl-2-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]iminomethyl]prop-2-en-1-one
CID 163553673

Frequently Asked Questions

What is the IUPAC name of [4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone?
The IUPAC name of [4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone (CID 10389448) is [4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone.
What is the SMILES notation for [4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone?
The canonical SMILES for [4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone is O=C(c1ccc(OCCCN2CCCCC2)cc1)N1CCCN(C(=O)N2CCOCC2)CC1.
What is the InChIKey of [4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone?
The InChIKey is OQTAARCJDVWSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O4/c30-24(27-13-4-14-28(16-15-27)25(31)29-17-20-32-21-18-29)22-6-8-23(9-7-22)33-19-5-12-26-10-2-1-3-11-26/h6-9H,1-5,10-21H2.
What are the key properties of [4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone?
[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone has a molecular weight of 458.60 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone is sourced from PubChem (CID 10389448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).