N-[(3-aminooxetan-3-yl)methyl]-2-(9-methoxy-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine

C24H28N4O4S — CID 86691412

IUPACN-[(3-aminooxetan-3-yl)methyl]-2-(9-methoxy-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
SMILESCOc1cccc2c1S(=O)(=O)CCN(c1cc(NCC3(N)COC3)c3cc(C)ccc3n1)C2
InChIInChI=1S/C24H28N4O4S/c1-16-6-7-19-18(10-16)20(26-13-24(25)14-32-15-24)11-22(27-19)28-8-9-33(29,30)23-17(12-28)4-3-5-21(23)31-2/h3-7,10-11H,8-9,12-15,25H2,1-2H3,(H,26,27)
InChIKeyDJTNGTTZXYXOQU-UHFFFAOYSA-N
MW468.58 g/mol
LogP2.49
Rot. Bonds5

About N-[(3-aminooxetan-3-yl)methyl]-2-(9-methoxy-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine

N-[(3-aminooxetan-3-yl)methyl]-2-(9-methoxy-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine (PubChem CID 86691412) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-[(3-aminooxetan-3-yl)methyl]-2-(9-methoxy-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine.

Molecular Properties

Compound NameN-[(3-aminooxetan-3-yl)methyl]-2-(9-methoxy-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
PubChem CID86691412
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC NameN-[(3-aminooxetan-3-yl)methyl]-2-(9-methoxy-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
SMILESCOc1cccc2c1S(=O)(=O)CCN(c1cc(NCC3(N)COC3)c3cc(C)ccc3n1)C2
InChIInChI=1S/C24H28N4O4S/c1-16-6-7-19-18(10-16)20(26-13-24(25)14-32-15-24)11-22(27-19)28-8-9-33(29,30)23-17(12-28)4-3-5-21(23)31-2/h3-7,10-11H,8-9,12-15,25H2,1-2H3,(H,26,27)
InChIKeyDJTNGTTZXYXOQU-UHFFFAOYSA-N
XLogP2.49
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(3-aminooxetan-3-yl)methyl]-2-(9-methoxy-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3-aminooxetan-3-yl)methyl]-2-(9-methoxy-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine?
The IUPAC name of N-[(3-aminooxetan-3-yl)methyl]-2-(9-methoxy-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine (CID 86691412) is N-[(3-aminooxetan-3-yl)methyl]-2-(9-methoxy-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine.
What is the SMILES notation for N-[(3-aminooxetan-3-yl)methyl]-2-(9-methoxy-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine?
The canonical SMILES for N-[(3-aminooxetan-3-yl)methyl]-2-(9-methoxy-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine is COc1cccc2c1S(=O)(=O)CCN(c1cc(NCC3(N)COC3)c3cc(C)ccc3n1)C2.
What is the InChIKey of N-[(3-aminooxetan-3-yl)methyl]-2-(9-methoxy-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine?
The InChIKey is DJTNGTTZXYXOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-16-6-7-19-18(10-16)20(26-13-24(25)14-32-15-24)11-22(27-19)28-8-9-33(29,30)23-17(12-28)4-3-5-21(23)31-2/h3-7,10-11H,8-9,12-15,25H2,1-2H3,(H,26,27).
What are the key properties of N-[(3-aminooxetan-3-yl)methyl]-2-(9-methoxy-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine?
N-[(3-aminooxetan-3-yl)methyl]-2-(9-methoxy-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine has a molecular weight of 468.58 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminooxetan-3-yl)methyl]-2-(9-methoxy-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine is sourced from PubChem (CID 86691412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).