1-(3,9-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate

C23H36N2O9S3 — CID 21153190

IUPAC1-(3,9-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate
SMILESCOc1ccc2c(c1)Sc1ccc(OC)cc1C(N1CCN(C)CC1)C2.CS(=O)(=O)O.CS(=O)(=O)O.O
InChIInChI=1S/C21H26N2O2S.2CH4O3S.H2O/c1-22-8-10-23(11-9-22)19-12-15-4-5-17(25-3)14-21(15)26-20-7-6-16(24-2)13-18(19)20;2*1-5(2,3)4;/h4-7,13-14,19H,8-12H2,1-3H3;2*1H3,(H,2,3,4);1H2
InChIKeyMPDYQZRHEZEZCY-UHFFFAOYSA-N
MW580.75 g/mol
LogP1.88
Rot. Bonds3

About 1-(3,9-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate

1-(3,9-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate (PubChem CID 21153190) has the molecular formula C23H36N2O9S3 and a molecular weight of 580.75 g/mol. Its IUPAC name is 1-(3,9-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate.

Molecular Properties

Compound Name1-(3,9-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate
PubChem CID21153190
Molecular FormulaC23H36N2O9S3
Molecular Weight580.75 g/mol
Exact Mass580.16
IUPAC Name1-(3,9-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate
SMILESCOc1ccc2c(c1)Sc1ccc(OC)cc1C(N1CCN(C)CC1)C2.CS(=O)(=O)O.CS(=O)(=O)O.O
InChIInChI=1S/C21H26N2O2S.2CH4O3S.H2O/c1-22-8-10-23(11-9-22)19-12-15-4-5-17(25-3)14-21(15)26-20-7-6-16(24-2)13-18(19)20;2*1-5(2,3)4;/h4-7,13-14,19H,8-12H2,1-3H3;2*1H3,(H,2,3,4);1H2
InChIKeyMPDYQZRHEZEZCY-UHFFFAOYSA-N
XLogP1.88
TPSA165.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.75
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-(3,9-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate with MolForge

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Launch Full Analysis

Related Compounds

1-[(5S)-9-fluoro-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
CID 92763826
(Z)-but-2-enedioic acid;1-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 6436533
2-[4-(2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;hydrochloride
CID 44533130
ethyl 4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate
CID 13498244
methanesulfonic acid;1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3049434
1-(3-chloro-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methyl hydrogen sulfate;hydrate
CID 154925557
1-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 3041996
1-[(5S)-9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
CID 1032672
2-[4-[(5S)-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl decanoate
CID 9499584
(E)-but-2-enedioic acid;2-[4-(3-fluoro-8-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
CID 6446342
(Z)-but-2-enedioic acid;1-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;hydrate
CID 20840931
(4R)-6-methoxy-4-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydroisoquinoline
CID 9169269

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate?
The IUPAC name of 1-(3,9-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate (CID 21153190) is 1-(3,9-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate.
What is the SMILES notation for 1-(3,9-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate?
The canonical SMILES for 1-(3,9-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate is COc1ccc2c(c1)Sc1ccc(OC)cc1C(N1CCN(C)CC1)C2.CS(=O)(=O)O.CS(=O)(=O)O.O.
What is the InChIKey of 1-(3,9-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate?
The InChIKey is MPDYQZRHEZEZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S.2CH4O3S.H2O/c1-22-8-10-23(11-9-22)19-12-15-4-5-17(25-3)14-21(15)26-20-7-6-16(24-2)13-18(19)20;2*1-5(2,3)4;/h4-7,13-14,19H,8-12H2,1-3H3;2*1H3,(H,2,3,4);1H2.
What are the key properties of 1-(3,9-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate?
1-(3,9-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate has a molecular weight of 580.75 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate is sourced from PubChem (CID 21153190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).