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

C23H30N4O4S — CID 118363777

IUPAC2-(aminomethyl)-2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]propane-1,3-diol
SMILESCc1cccc2c(NC(CN)(CO)CO)cc(N3CCS(O)(O)c4ccccc4C3)nc12
InChIInChI=1S/C23H30N4O4S/c1-16-5-4-7-18-19(26-23(13-24,14-28)15-29)11-21(25-22(16)18)27-9-10-32(30,31)20-8-3-2-6-17(20)12-27/h2-8,11,28-31H,9-10,12-15,24H2,1H3,(H,25,26)
InChIKeyJZHHPKXHXBLRIZ-UHFFFAOYSA-N
MW458.58 g/mol
LogP2.77
Rot. Bonds6

About 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

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 (PubChem CID 118363777) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(aminomethyl)-2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]propane-1,3-diol
PubChem CID118363777
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Name2-(aminomethyl)-2-[[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-8-methylquinolin-4-yl]amino]propane-1,3-diol
SMILESCc1cccc2c(NC(CN)(CO)CO)cc(N3CCS(O)(O)c4ccccc4C3)nc12
InChIInChI=1S/C23H30N4O4S/c1-16-5-4-7-18-19(26-23(13-24,14-28)15-29)11-21(25-22(16)18)27-9-10-32(30,31)20-8-3-2-6-17(20)12-27/h2-8,11,28-31H,9-10,12-15,24H2,1H3,(H,25,26)
InChIKeyJZHHPKXHXBLRIZ-UHFFFAOYSA-N
XLogP2.77
TPSA135.10 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 52.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
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-[[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
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
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
2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-8-methyl-N-nonylquinolin-4-amine
CID 123632899
2-amino-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]acetamide
CID 71255811
(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
4-N-[2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]benzene-1,4-diamine
CID 89406185
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc2c(NC(CN)(CO)CO)cc(N3CCS(O)(O)c4ccccc4C3)nc12.
What is the InChIKey of 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?
The InChIKey is JZHHPKXHXBLRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-16-5-4-7-18-19(26-23(13-24,14-28)15-29)11-21(25-22(16)18)27-9-10-32(30,31)20-8-3-2-6-17(20)12-27/h2-8,11,28-31H,9-10,12-15,24H2,1H3,(H,25,26).
What are the key properties of 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?
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 has a molecular weight of 458.58 g/mol, XLogP of 2.77, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118363777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).