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

C23H28N4O3S — CID 118363832

IUPAC4-amino-1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]pyrrolidin-3-ol
SMILESCc1cccc2c(N3CC(N)C(O)C3)cc(N3CCS(O)(O)c4ccccc4C3)nc12
InChIInChI=1S/C23H28N4O3S/c1-15-5-4-7-17-19(27-13-18(24)20(28)14-27)11-22(25-23(15)17)26-9-10-31(29,30)21-8-3-2-6-16(21)12-26/h2-8,11,18,20,28-30H,9-10,12-14,24H2,1H3
InChIKeyXKYAXSNJKUDOMM-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.18
Rot. Bonds2

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

4-amino-1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]pyrrolidin-3-ol (PubChem CID 118363832) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-amino-1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name4-amino-1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]pyrrolidin-3-ol
PubChem CID118363832
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name4-amino-1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]pyrrolidin-3-ol
SMILESCc1cccc2c(N3CC(N)C(O)C3)cc(N3CCS(O)(O)c4ccccc4C3)nc12
InChIInChI=1S/C23H28N4O3S/c1-15-5-4-7-17-19(27-13-18(24)20(28)14-27)11-22(25-23(15)17)26-9-10-31(29,30)21-8-3-2-6-16(21)12-26/h2-8,11,18,20,28-30H,9-10,12-14,24H2,1H3
InChIKeyXKYAXSNJKUDOMM-UHFFFAOYSA-N
XLogP3.18
TPSA106.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
[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
1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]piperidin-4-amine
CID 71255571
N-[2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]ethyl]acetamide
CID 118363829
4-amino-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-yl]pyrrolidin-3-ol
CID 71262218
1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pyrrolidine-3-carboxylic acid
CID 71255085
(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]-3-methylpyrrolidin-3-amine
CID 71255505
(3R,4R)-1-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-4-fluoropyrrolidin-3-amine
CID 71255841
[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
2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-8-methyl-N-nonylquinolin-4-amine
CID 123632899

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]pyrrolidin-3-ol?
The IUPAC name of 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) is 4-amino-1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for 4-amino-1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for 4-amino-1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]pyrrolidin-3-ol is Cc1cccc2c(N3CC(N)C(O)C3)cc(N3CCS(O)(O)c4ccccc4C3)nc12.
What is the InChIKey of 4-amino-1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]pyrrolidin-3-ol?
The InChIKey is XKYAXSNJKUDOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-15-5-4-7-17-19(27-13-18(24)20(28)14-27)11-22(25-23(15)17)26-9-10-31(29,30)21-8-3-2-6-16(21)12-26/h2-8,11,18,20,28-30H,9-10,12-14,24H2,1H3.
What are the key properties of 4-amino-1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]pyrrolidin-3-ol?
4-amino-1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]pyrrolidin-3-ol has a molecular weight of 440.57 g/mol, XLogP of 3.18, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 118363832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).