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

C25H30N4O2S — CID 144525548

IUPACN'-[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
SMILESCc1ccc2nc(N3CCS(=O)c4ccccc4C3)cc(NCCCNC3COC3)c2c1
InChIInChI=1S/C25H30N4O2S/c1-18-7-8-22-21(13-18)23(27-10-4-9-26-20-16-31-17-20)14-25(28-22)29-11-12-32(30)24-6-3-2-5-19(24)15-29/h2-3,5-8,13-14,20,26H,4,9-12,15-17H2,1H3,(H,27,28)
InChIKeyMGMFYDRBICCLPF-UHFFFAOYSA-N
MW450.61 g/mol
LogP3.46
Rot. Bonds7

About 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

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 (PubChem CID 144525548) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[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
PubChem CID144525548
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC NameN'-[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
SMILESCc1ccc2nc(N3CCS(=O)c4ccccc4C3)cc(NCCCNC3COC3)c2c1
InChIInChI=1S/C25H30N4O2S/c1-18-7-8-22-21(13-18)23(27-10-4-9-26-20-16-31-17-20)14-25(28-22)29-11-12-32(30)24-6-3-2-5-19(24)15-29/h2-3,5-8,13-14,20,26H,4,9-12,15-17H2,1H3,(H,27,28)
InChIKeyMGMFYDRBICCLPF-UHFFFAOYSA-N
XLogP3.46
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2nc(N3CCS(=O)c4ccccc4C3)cc(NCCCNC3COC3)c2c1.
What is the InChIKey of 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?
The InChIKey is MGMFYDRBICCLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-18-7-8-22-21(13-18)23(27-10-4-9-26-20-16-31-17-20)14-25(28-22)29-11-12-32(30)24-6-3-2-5-19(24)15-29/h2-3,5-8,13-14,20,26H,4,9-12,15-17H2,1H3,(H,27,28).
What are the key properties of 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?
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 has a molecular weight of 450.61 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144525548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).