(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride

C26H35ClN2O4S — CID 68963945

IUPAC(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride
SMILESCS(=O)(=O)c1ccc2c(c1)CCN(C(=O)c1ccc(OCCCN3CCCCC3)cc1)CC2.Cl
InChIInChI=1S/C26H34N2O4S.ClH/c1-33(30,31)25-11-8-21-12-17-28(18-13-23(21)20-25)26(29)22-6-9-24(10-7-22)32-19-5-16-27-14-3-2-4-15-27;/h6-11,20H,2-5,12-19H2,1H3;1H
InChIKeyLICIDQFRBLRAES-UHFFFAOYSA-N
MW507.10 g/mol
LogP4.01
Rot. Bonds7

About (7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride

(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride (PubChem CID 68963945) has the molecular formula C26H35ClN2O4S and a molecular weight of 507.10 g/mol. Its IUPAC name is (7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride
PubChem CID68963945
Molecular FormulaC26H35ClN2O4S
Molecular Weight507.10 g/mol
Exact Mass506.20
IUPAC Name(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride
SMILESCS(=O)(=O)c1ccc2c(c1)CCN(C(=O)c1ccc(OCCCN3CCCCC3)cc1)CC2.Cl
InChIInChI=1S/C26H34N2O4S.ClH/c1-33(30,31)25-11-8-21-12-17-28(18-13-23(21)20-25)26(29)22-6-9-24(10-7-22)32-19-5-16-27-14-3-2-4-15-27;/h6-11,20H,2-5,12-19H2,1H3;1H
InChIKeyLICIDQFRBLRAES-UHFFFAOYSA-N
XLogP4.01
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.10
LogP ≤ 54.01
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-(3-piperidin-1-ylpropoxy)phenyl]-(5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)methanone
CID 10048663
1-[4-[3-(azepan-1-yl)propoxy]phenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one
CID 59840184
[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine
CID 142171815
[7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 10344137
(5-methylfuran-2-yl)-[6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 59640618
(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-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10389448
[4-(4-fluorophenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10342375
tert-butyl 7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59640456
[4-(3-piperidin-1-ylpropoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640597
N-(3,4-dichlorophenyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 11754733

Frequently Asked Questions

What is the IUPAC name of (7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride?
The IUPAC name of (7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride (CID 68963945) is (7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride.
What is the SMILES notation for (7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride?
The canonical SMILES for (7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride is CS(=O)(=O)c1ccc2c(c1)CCN(C(=O)c1ccc(OCCCN3CCCCC3)cc1)CC2.Cl.
What is the InChIKey of (7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride?
The InChIKey is LICIDQFRBLRAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4S.ClH/c1-33(30,31)25-11-8-21-12-17-28(18-13-23(21)20-25)26(29)22-6-9-24(10-7-22)32-19-5-16-27-14-3-2-4-15-27;/h6-11,20H,2-5,12-19H2,1H3;1H.
What are the key properties of (7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride?
(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride has a molecular weight of 507.10 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride is sourced from PubChem (CID 68963945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).