methyl 4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinoline-6-carboxylate

C25H28N4O5S — CID 71255152

IUPACmethyl 4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NCC3(CN)COC3)c2c1
InChIInChI=1S/C25H28N4O5S/c1-33-24(30)17-6-7-20-19(10-17)21(27-14-25(13-26)15-34-16-25)11-23(28-20)29-8-9-35(31,32)22-5-3-2-4-18(22)12-29/h2-7,10-11H,8-9,12-16,26H2,1H3,(H,27,28)
InChIKeyBKPMDENARAAHIQ-UHFFFAOYSA-N
MW496.59 g/mol
LogP2.20
Rot. Bonds6

About methyl 4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinoline-6-carboxylate

methyl 4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinoline-6-carboxylate (PubChem CID 71255152) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is methyl 4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinoline-6-carboxylate
PubChem CID71255152
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Namemethyl 4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NCC3(CN)COC3)c2c1
InChIInChI=1S/C25H28N4O5S/c1-33-24(30)17-6-7-20-19(10-17)21(27-14-25(13-26)15-34-16-25)11-23(28-20)29-8-9-35(31,32)22-5-3-2-4-18(22)12-29/h2-7,10-11H,8-9,12-16,26H2,1H3,(H,27,28)
InChIKeyBKPMDENARAAHIQ-UHFFFAOYSA-N
XLogP2.20
TPSA123.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinoline-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinoline-6-carboxylate?
The IUPAC name of methyl 4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinoline-6-carboxylate (CID 71255152) is methyl 4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinoline-6-carboxylate.
What is the SMILES notation for methyl 4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinoline-6-carboxylate?
The canonical SMILES for methyl 4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinoline-6-carboxylate is COC(=O)c1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NCC3(CN)COC3)c2c1.
What is the InChIKey of methyl 4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinoline-6-carboxylate?
The InChIKey is BKPMDENARAAHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-33-24(30)17-6-7-20-19(10-17)21(27-14-25(13-26)15-34-16-25)11-23(28-20)29-8-9-35(31,32)22-5-3-2-4-18(22)12-29/h2-7,10-11H,8-9,12-16,26H2,1H3,(H,27,28).
What are the key properties of methyl 4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinoline-6-carboxylate?
methyl 4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinoline-6-carboxylate has a molecular weight of 496.59 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinoline-6-carboxylate is sourced from PubChem (CID 71255152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).