[4-(3-piperidin-1-ylpropoxy)phenyl]-(5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)methanone

C26H32N2O4 — CID 10048663

IUPAC[4-(3-piperidin-1-ylpropoxy)phenyl]-(5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)methanone
SMILESO=C(c1ccc(OCCCN2CCCCC2)cc1)N1CCc2cc3c(cc2CC1)OCO3
InChIInChI=1S/C26H32N2O4/c29-26(28-14-9-21-17-24-25(32-19-31-24)18-22(21)10-15-28)20-5-7-23(8-6-20)30-16-4-13-27-11-2-1-3-12-27/h5-8,17-18H,1-4,9-16,19H2
InChIKeyDLEUBSFEDHMSHM-UHFFFAOYSA-N
MW436.55 g/mol
LogP3.91
Rot. Bonds6

About [4-(3-piperidin-1-ylpropoxy)phenyl]-(5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)methanone

[4-(3-piperidin-1-ylpropoxy)phenyl]-(5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)methanone (PubChem CID 10048663) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is [4-(3-piperidin-1-ylpropoxy)phenyl]-(5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)methanone.

Molecular Properties

Compound Name[4-(3-piperidin-1-ylpropoxy)phenyl]-(5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)methanone
PubChem CID10048663
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name[4-(3-piperidin-1-ylpropoxy)phenyl]-(5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)methanone
SMILESO=C(c1ccc(OCCCN2CCCCC2)cc1)N1CCc2cc3c(cc2CC1)OCO3
InChIInChI=1S/C26H32N2O4/c29-26(28-14-9-21-17-24-25(32-19-31-24)18-22(21)10-15-28)20-5-7-23(8-6-20)30-16-4-13-27-11-2-1-3-12-27/h5-8,17-18H,1-4,9-16,19H2
InChIKeyDLEUBSFEDHMSHM-UHFFFAOYSA-N
XLogP3.91
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.91
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

(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride
CID 68963945
[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine
CID 142171815
[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10389448
1-[3-[4-(1,3-benzodioxol-5-yl)phenoxy]propyl]piperidine
CID 56657939
[4-(4-fluorophenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10342375
(4-methylcyclohexyl)-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]methanone
CID 10072727
1,3-benzodioxol-5-yl-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638157
[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
1-[4-(3-piperidin-1-ylpropoxy)phenyl]-4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazin-2-one
CID 59840170
4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 91431700
3,4-dihydro-2H-quinolin-1-yl-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10362298

Frequently Asked Questions

What is the IUPAC name of [4-(3-piperidin-1-ylpropoxy)phenyl]-(5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)methanone?
The IUPAC name of [4-(3-piperidin-1-ylpropoxy)phenyl]-(5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)methanone (CID 10048663) is [4-(3-piperidin-1-ylpropoxy)phenyl]-(5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)methanone.
What is the SMILES notation for [4-(3-piperidin-1-ylpropoxy)phenyl]-(5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)methanone?
The canonical SMILES for [4-(3-piperidin-1-ylpropoxy)phenyl]-(5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)methanone is O=C(c1ccc(OCCCN2CCCCC2)cc1)N1CCc2cc3c(cc2CC1)OCO3.
What is the InChIKey of [4-(3-piperidin-1-ylpropoxy)phenyl]-(5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)methanone?
The InChIKey is DLEUBSFEDHMSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c29-26(28-14-9-21-17-24-25(32-19-31-24)18-22(21)10-15-28)20-5-7-23(8-6-20)30-16-4-13-27-11-2-1-3-12-27/h5-8,17-18H,1-4,9-16,19H2.
What are the key properties of [4-(3-piperidin-1-ylpropoxy)phenyl]-(5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)methanone?
[4-(3-piperidin-1-ylpropoxy)phenyl]-(5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)methanone has a molecular weight of 436.55 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-piperidin-1-ylpropoxy)phenyl]-(5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)methanone is sourced from PubChem (CID 10048663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).