N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(1-oxo-8-phenoxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine

C29H30N4O3S — CID 144525367

IUPACN-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(1-oxo-8-phenoxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine
SMILESCc1ccc2nc(N3CCS(=O)c4cc(Oc5ccccc5)ccc4C3)cc(NCC3(N)COC3)c2c1
InChIInChI=1S/C29H30N4O3S/c1-20-7-10-25-24(13-20)26(31-17-29(30)18-35-19-29)15-28(32-25)33-11-12-37(34)27-14-23(9-8-21(27)16-33)36-22-5-3-2-4-6-22/h2-10,13-15H,11-12,16-19,30H2,1H3,(H,31,32)
InChIKeyIJLLRBKHQSQSNW-UHFFFAOYSA-N
MW514.65 g/mol
LogP4.60
Rot. Bonds6

About N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(1-oxo-8-phenoxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine

N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(1-oxo-8-phenoxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine (PubChem CID 144525367) has the molecular formula C29H30N4O3S and a molecular weight of 514.65 g/mol. Its IUPAC name is N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(1-oxo-8-phenoxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine.

Molecular Properties

Compound NameN-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(1-oxo-8-phenoxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine
PubChem CID144525367
Molecular FormulaC29H30N4O3S
Molecular Weight514.65 g/mol
Exact Mass514.20
IUPAC NameN-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(1-oxo-8-phenoxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine
SMILESCc1ccc2nc(N3CCS(=O)c4cc(Oc5ccccc5)ccc4C3)cc(NCC3(N)COC3)c2c1
InChIInChI=1S/C29H30N4O3S/c1-20-7-10-25-24(13-20)26(31-17-29(30)18-35-19-29)15-28(32-25)33-11-12-37(34)27-14-23(9-8-21(27)16-33)36-22-5-3-2-4-6-22/h2-10,13-15H,11-12,16-19,30H2,1H3,(H,31,32)
InChIKeyIJLLRBKHQSQSNW-UHFFFAOYSA-N
XLogP4.60
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(1-oxo-8-phenoxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine with MolForge

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Related Compounds

N-[(3-aminooxetan-3-yl)methyl]-2-(8-fluoro-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
CID 144525267
N-[2-(3-aminooxetan-3-yl)ethyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine
CID 144525413
2-methyl-3-[[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]amino]propane-1,2-diol
CID 144525275
N-[(3-aminooxetan-3-yl)methyl]-2-(8-fluoro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
CID 71262331
N'-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]-N-(oxetan-3-yl)propane-1,3-diamine
CID 144525548
N-methyl-7-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]-2-oxa-7-azaspiro[3.4]octan-5-amine
CID 144525419
N'-[2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethoxy)quinolin-4-yl]propane-1,3-diamine
CID 144525497
N-[[3-amino-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]azetidin-3-yl]methyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine
CID 156649675
tert-butyl N-[4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-3-yl]carbamate
CID 71262377
1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidine-3-carboxylic acid
CID 118370284
N-[[3-(aminomethyl)-1,1-dioxothietan-3-yl]methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
CID 71262361
2-[4-[(3-aminooxetan-3-yl)methylamino]-6-methylquinazolin-2-yl]-5-methyl-3,4-dihydro-1H-2-benzazepin-5-ol
CID 71255361

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(1-oxo-8-phenoxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine?
The IUPAC name of N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(1-oxo-8-phenoxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine (CID 144525367) is N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(1-oxo-8-phenoxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine.
What is the SMILES notation for N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(1-oxo-8-phenoxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine?
The canonical SMILES for N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(1-oxo-8-phenoxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine is Cc1ccc2nc(N3CCS(=O)c4cc(Oc5ccccc5)ccc4C3)cc(NCC3(N)COC3)c2c1.
What is the InChIKey of N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(1-oxo-8-phenoxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine?
The InChIKey is IJLLRBKHQSQSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3S/c1-20-7-10-25-24(13-20)26(31-17-29(30)18-35-19-29)15-28(32-25)33-11-12-37(34)27-14-23(9-8-21(27)16-33)36-22-5-3-2-4-6-22/h2-10,13-15H,11-12,16-19,30H2,1H3,(H,31,32).
What are the key properties of N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(1-oxo-8-phenoxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine?
N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(1-oxo-8-phenoxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine has a molecular weight of 514.65 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(1-oxo-8-phenoxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine is sourced from PubChem (CID 144525367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).