[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 1-methylcyclohexane-1-carboxylate

C26H35N4O2S+ — CID 135998115

IUPAC[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 1-methylcyclohexane-1-carboxylate
SMILESCc1cc2c(s1)Nc1ccccc1N=C2N1CC[N+](C)(COC(=O)C2(C)CCCCC2)CC1
InChIInChI=1S/C26H35N4O2S/c1-19-17-20-23(27-21-9-5-6-10-22(21)28-24(20)33-19)29-13-15-30(3,16-14-29)18-32-25(31)26(2)11-7-4-8-12-26/h5-6,9-10,17,28H,4,7-8,11-16,18H2,1-3H3/q+1
InChIKeyUSUFEEZMPKKVTD-UHFFFAOYSA-N
MW467.66 g/mol
LogP5.43
Rot. Bonds3

About [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 1-methylcyclohexane-1-carboxylate

[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 1-methylcyclohexane-1-carboxylate (PubChem CID 135998115) has the molecular formula C26H35N4O2S+ and a molecular weight of 467.66 g/mol. Its IUPAC name is [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 1-methylcyclohexane-1-carboxylate
PubChem CID135998115
Molecular FormulaC26H35N4O2S+
Molecular Weight467.66 g/mol
Exact Mass467.25
IUPAC Name[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 1-methylcyclohexane-1-carboxylate
SMILESCc1cc2c(s1)Nc1ccccc1N=C2N1CC[N+](C)(COC(=O)C2(C)CCCCC2)CC1
InChIInChI=1S/C26H35N4O2S/c1-19-17-20-23(27-21-9-5-6-10-22(21)28-24(20)33-19)29-13-15-30(3,16-14-29)18-32-25(31)26(2)11-7-4-8-12-26/h5-6,9-10,17,28H,4,7-8,11-16,18H2,1-3H3/q+1
InChIKeyUSUFEEZMPKKVTD-UHFFFAOYSA-N
XLogP5.43
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 1-methylcyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-Piperazinecarboxylic acid, 4-(2-ethyl-10H-thieno(2,3-b)(1,5)benzodiazepin-4-yl)-, ethyl ester
CID 135746667
Olanzapine acetic acid
CID 136375388
Olanzapine benzoate
CID 135524955
olanzapine TBMe hydrate
CID 139146453
10-[4-(3-Decanoyloxypropyl)-1-piperazinyl]-4H-thieno[3,2-b][1,5]benzodiazepine hydrochloride
CID 20387743
Octadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate
CID 71621967
Tetradecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate
CID 71622240
Hexadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate
CID 71622241
Icosanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate
CID 71622242
1-Tetradecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate
CID 71622505
1-Hexadecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate
CID 71622506
1-Octadecanoyloxyethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate
CID 71622507

Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 1-methylcyclohexane-1-carboxylate?
The IUPAC name of [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 1-methylcyclohexane-1-carboxylate (CID 135998115) is [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 1-methylcyclohexane-1-carboxylate?
The canonical SMILES for [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 1-methylcyclohexane-1-carboxylate is Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[N+](C)(COC(=O)C2(C)CCCCC2)CC1.
What is the InChIKey of [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 1-methylcyclohexane-1-carboxylate?
The InChIKey is USUFEEZMPKKVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N4O2S/c1-19-17-20-23(27-21-9-5-6-10-22(21)28-24(20)33-19)29-13-15-30(3,16-14-29)18-32-25(31)26(2)11-7-4-8-12-26/h5-6,9-10,17,28H,4,7-8,11-16,18H2,1-3H3/q+1.
What are the key properties of [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 1-methylcyclohexane-1-carboxylate?
[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 1-methylcyclohexane-1-carboxylate has a molecular weight of 467.66 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 135998115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).