(E)-1-[(2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine;N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine

C48H64Cl2N8O5S2 — CID 135433379

IUPAC(E)-1-[(2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine;N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC.CO/N=C/[C@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C.Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
InChIInChI=1S/C17H20N4S.C16H20Cl2N2O.C15H24N2O4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12;1-20-11-4-6-16(20)13(9-19-21-2)12(8-11)10-3-5-14(17)15(18)7-10;1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h3-6,11,19H,7-10H2,1-2H3;3,5,7,9,11-13,16H,4,6,8H2,1-2H3;7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)/b;19-9+;/t;11?,12-,13-,16?;/m.1./s1
InChIKeyHIJYIMYPCZCGAQ-IKFCAVHPSA-N
MW968.13 g/mol
LogP8.80
Rot. Bonds11

About (E)-1-[(2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine;N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine

(E)-1-[(2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine;N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine (PubChem CID 135433379) has the molecular formula C48H64Cl2N8O5S2 and a molecular weight of 968.13 g/mol. Its IUPAC name is (E)-1-[(2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine;N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine.

Molecular Properties

Compound Name(E)-1-[(2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine;N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
PubChem CID135433379
Molecular FormulaC48H64Cl2N8O5S2
Molecular Weight968.13 g/mol
Exact Mass966.38
IUPAC Name(E)-1-[(2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine;N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
SMILESCCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC.CO/N=C/[C@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C.Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
InChIInChI=1S/C17H20N4S.C16H20Cl2N2O.C15H24N2O4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12;1-20-11-4-6-16(20)13(9-19-21-2)12(8-11)10-3-5-14(17)15(18)7-10;1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h3-6,11,19H,7-10H2,1-2H3;3,5,7,9,11-13,16H,4,6,8H2,1-2H3;7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)/b;19-9+;/t;11?,12-,13-,16?;/m.1./s1
InChIKeyHIJYIMYPCZCGAQ-IKFCAVHPSA-N
XLogP8.80
TPSA131.41 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.13
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-1-[(2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine;N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine;N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
The IUPAC name of (E)-1-[(2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine;N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine (CID 135433379) is (E)-1-[(2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine;N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine.
What is the SMILES notation for (E)-1-[(2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine;N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
The canonical SMILES for (E)-1-[(2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine;N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine is CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC.CO/N=C/[C@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C.Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1.
What is the InChIKey of (E)-1-[(2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine;N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
The InChIKey is HIJYIMYPCZCGAQ-IKFCAVHPSA-N. The full InChI is InChI=1S/C17H20N4S.C16H20Cl2N2O.C15H24N2O4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12;1-20-11-4-6-16(20)13(9-19-21-2)12(8-11)10-3-5-14(17)15(18)7-10;1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h3-6,11,19H,7-10H2,1-2H3;3,5,7,9,11-13,16H,4,6,8H2,1-2H3;7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)/b;19-9+;/t;11?,12-,13-,16?;/m.1./s1.
What are the key properties of (E)-1-[(2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine;N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine?
(E)-1-[(2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine;N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine has a molecular weight of 968.13 g/mol, XLogP of 8.80, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine;N-[2-(diethylamino)ethyl]-2-methoxy-5-methylsulfonylbenzamide;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine is sourced from PubChem (CID 135433379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).