2-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]-2-azabicyclo[2.1.1]hexan-5-amine

C24H28N4O2S — CID 118363768

IUPAC2-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]-2-azabicyclo[2.1.1]hexan-5-amine
SMILESCc1cccc2c(N3CC4CC3C4N)cc(N3CCS(O)(O)c4ccccc4C3)nc12
InChIInChI=1S/C24H28N4O2S/c1-15-5-4-7-18-19(28-14-17-11-20(28)23(17)25)12-22(26-24(15)18)27-9-10-31(29,30)21-8-3-2-6-16(21)13-27/h2-8,12,17,20,23,29-30H,9-11,13-14,25H2,1H3
InChIKeyKDEKTJANUIYPFO-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.21
Rot. Bonds2

About 2-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]-2-azabicyclo[2.1.1]hexan-5-amine

2-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]-2-azabicyclo[2.1.1]hexan-5-amine (PubChem CID 118363768) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 2-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]-2-azabicyclo[2.1.1]hexan-5-amine.

Molecular Properties

Compound Name2-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]-2-azabicyclo[2.1.1]hexan-5-amine
PubChem CID118363768
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name2-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]-2-azabicyclo[2.1.1]hexan-5-amine
SMILESCc1cccc2c(N3CC4CC3C4N)cc(N3CCS(O)(O)c4ccccc4C3)nc12
InChIInChI=1S/C24H28N4O2S/c1-15-5-4-7-18-19(28-14-17-11-20(28)23(17)25)12-22(26-24(15)18)27-9-10-31(29,30)21-8-3-2-6-16(21)13-27/h2-8,12,17,20,23,29-30H,9-11,13-14,25H2,1H3
InChIKeyKDEKTJANUIYPFO-UHFFFAOYSA-N
XLogP4.21
TPSA85.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]-2-azabicyclo[2.1.1]hexan-5-amine with MolForge

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Related Compounds

4-amino-1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]pyrrolidin-3-ol
CID 118363832
[3-[[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]methyl]oxetan-3-yl]methanol
CID 118363833
2-(aminomethyl)-2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]propane-1,3-diol
CID 118363777
N-[2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]ethyl]acetamide
CID 118363829
1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]piperidin-4-amine
CID 71255571
(3R)-1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4,4-dimethylpyrrolidin-3-ol
CID 71255189
1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidine-3-carboxylic acid
CID 71255085
[4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-8-yl]methanol
CID 118363752
1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-3-methylpyrrolidin-3-amine
CID 71255505
N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-5-fluoro-6-methylquinolin-4-yl]ethane-1,2-diamine
CID 71255618
2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-8-methyl-N-nonylquinolin-4-amine
CID 123632899
3-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]propanamide
CID 71255434

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]-2-azabicyclo[2.1.1]hexan-5-amine?
The IUPAC name of 2-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]-2-azabicyclo[2.1.1]hexan-5-amine (CID 118363768) is 2-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]-2-azabicyclo[2.1.1]hexan-5-amine.
What is the SMILES notation for 2-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]-2-azabicyclo[2.1.1]hexan-5-amine?
The canonical SMILES for 2-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]-2-azabicyclo[2.1.1]hexan-5-amine is Cc1cccc2c(N3CC4CC3C4N)cc(N3CCS(O)(O)c4ccccc4C3)nc12.
What is the InChIKey of 2-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]-2-azabicyclo[2.1.1]hexan-5-amine?
The InChIKey is KDEKTJANUIYPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-15-5-4-7-18-19(28-14-17-11-20(28)23(17)25)12-22(26-24(15)18)27-9-10-31(29,30)21-8-3-2-6-16(21)13-27/h2-8,12,17,20,23,29-30H,9-11,13-14,25H2,1H3.
What are the key properties of 2-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]-2-azabicyclo[2.1.1]hexan-5-amine?
2-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]-2-azabicyclo[2.1.1]hexan-5-amine has a molecular weight of 436.58 g/mol, XLogP of 4.21, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]-2-azabicyclo[2.1.1]hexan-5-amine is sourced from PubChem (CID 118363768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).