[4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-8-yl]methanol

C24H30N4O4S — CID 118363752

About [4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-8-yl]methanol

[4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-8-yl]methanol (PubChem CID 118363752) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is [4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-8-yl]methanol.

Molecular Properties

• Compound Name: [4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-8-yl]methanol
• PubChem CID: 118363752
• Molecular Formula: C24H30N4O4S
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.20
• IUPAC Name: [4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-8-yl]methanol
• SMILES: NCC1(CNc2cc(N3CCS(O)(O)c4ccccc4C3)nc3c(CO)cccc23)COC1
• InChI: InChI=1S/C24H30N4O4S/c25-13-24(15-32-16-24)14-26-20-10-22(27-23-18(12-29)5-3-6-19(20)23)28-8-9-33(30,31)21-7-2-1-4-17(21)11-28/h1-7,10,29-31H,8-9,11-16,25H2,(H,26,27)
• InChIKey: MWGCNUANIWGICF-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 124.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.60
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-8-yl]methanol?

The IUPAC name of [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) is [4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-8-yl]methanol.

What is the SMILES notation for [4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-8-yl]methanol?

The canonical SMILES for [4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-8-yl]methanol is NCC1(CNc2cc(N3CCS(O)(O)c4ccccc4C3)nc3c(CO)cccc23)COC1.

What is the InChIKey of [4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-8-yl]methanol?

The InChIKey is MWGCNUANIWGICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S/c25-13-24(15-32-16-24)14-26-20-10-22(27-23-18(12-29)5-3-6-19(20)23)28-8-9-33(30,31)21-7-2-1-4-17(21)11-28/h1-7,10,29-31H,8-9,11-16,25H2,(H,26,27).

What are the key properties of [4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-8-yl]methanol?

[4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-8-yl]methanol has a molecular weight of 470.60 g/mol, XLogP of 3.24, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-(aminomethyl)oxetan-3-yl]methylamino]-2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-8-yl]methanol is sourced from PubChem (CID 118363752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).