[3-[[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]methyl]oxetan-3-yl]methanol

C24H29N3O4S — CID 118363833

IUPAC[3-[[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]methyl]oxetan-3-yl]methanol
SMILESCc1cccc2c(NCC3(CO)COC3)cc(N3CCS(O)(O)c4ccccc4C3)nc12
InChIInChI=1S/C24H29N3O4S/c1-17-5-4-7-19-20(25-13-24(14-28)15-31-16-24)11-22(26-23(17)19)27-9-10-32(29,30)21-8-3-2-6-18(21)12-27/h2-8,11,28-30H,9-10,12-16H2,1H3,(H,25,26)
InChIKeySEHNNWZRPHGDQI-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.09
Rot. Bonds5

About [3-[[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]methyl]oxetan-3-yl]methanol

[3-[[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]methyl]oxetan-3-yl]methanol (PubChem CID 118363833) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is [3-[[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]methyl]oxetan-3-yl]methanol.

Molecular Properties

Compound Name[3-[[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]methyl]oxetan-3-yl]methanol
PubChem CID118363833
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name[3-[[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]methyl]oxetan-3-yl]methanol
SMILESCc1cccc2c(NCC3(CO)COC3)cc(N3CCS(O)(O)c4ccccc4C3)nc12
InChIInChI=1S/C24H29N3O4S/c1-17-5-4-7-19-20(25-13-24(14-28)15-31-16-24)11-22(26-23(17)19)27-9-10-32(29,30)21-8-3-2-6-18(21)12-27/h2-8,11,28-30H,9-10,12-16H2,1H3,(H,25,26)
InChIKeySEHNNWZRPHGDQI-UHFFFAOYSA-N
XLogP4.09
TPSA98.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [3-[[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]methyl]oxetan-3-yl]methanol with MolForge

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Related Compounds

[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
N-[2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]ethyl]acetamide
CID 118363829
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
2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-8-methyl-N-nonylquinolin-4-amine
CID 123632899
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
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
2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]acetamide
CID 71255813
(2S)-2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-1-ol
CID 71254737
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
N'-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-2,2-difluoropropane-1,3-diamine
CID 71255802
1-amino-3-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]amino]propan-2-ol
CID 71255313
4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazoline-6-carboxylic acid
CID 71255113

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]methyl]oxetan-3-yl]methanol?
The IUPAC name of [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) is [3-[[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]methyl]oxetan-3-yl]methanol.
What is the SMILES notation for [3-[[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]methyl]oxetan-3-yl]methanol?
The canonical SMILES for [3-[[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]methyl]oxetan-3-yl]methanol is Cc1cccc2c(NCC3(CO)COC3)cc(N3CCS(O)(O)c4ccccc4C3)nc12.
What is the InChIKey of [3-[[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]methyl]oxetan-3-yl]methanol?
The InChIKey is SEHNNWZRPHGDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-17-5-4-7-19-20(25-13-24(14-28)15-31-16-24)11-22(26-23(17)19)27-9-10-32(29,30)21-8-3-2-6-18(21)12-27/h2-8,11,28-30H,9-10,12-16H2,1H3,(H,25,26).
What are the key properties of [3-[[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]methyl]oxetan-3-yl]methanol?
[3-[[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]methyl]oxetan-3-yl]methanol has a molecular weight of 455.58 g/mol, XLogP of 4.09, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]methyl]oxetan-3-yl]methanol is sourced from PubChem (CID 118363833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).