[(7S)-2-benzyl-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-6-yl]-methoxymethanol

About [(7S)-2-benzyl-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-6-yl]-methoxymethanol

[(7S)-2-benzyl-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-6-yl]-methoxymethanol (PubChem CID 138479693) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is [(7S)-2-benzyl-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-6-yl]-methoxymethanol.

Molecular Properties

Compound Name	[(7S)-2-benzyl-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-6-yl]-methoxymethanol
PubChem CID	138479693
Molecular Formula	C26H34N4O4S
Molecular Weight	498.65 g/mol
Exact Mass	498.23
IUPAC Name	[(7S)-2-benzyl-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-6-yl]-methoxymethanol
SMILES	COC(O)N1c2ccc3c(nc(Cc4ccccc4)n3CCN3CCS(=O)(=O)CC3)c2CC[C@@H]1C
InChI	InChI=1S/C26H34N4O4S/c1-19-8-9-21-22(30(19)26(31)34-2)10-11-23-25(21)27-24(18-20-6-4-3-5-7-20)29(23)13-12-28-14-16-35(32,33)17-15-28/h3-7,10-11,19,26,31H,8-9,12-18H2,1-2H3/t19-,26?/m0/s1
InChIKey	VGSIFBCVTOKEID-SXMXNQBWSA-N
XLogP	2.42
TPSA	87.90 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(7S)-2-benzyl-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-6-yl]-methoxymethanol?

The IUPAC name of [(7S)-2-benzyl-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-6-yl]-methoxymethanol (CID 138479693) is [(7S)-2-benzyl-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-6-yl]-methoxymethanol.

What is the SMILES notation for [(7S)-2-benzyl-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-6-yl]-methoxymethanol?

The canonical SMILES for [(7S)-2-benzyl-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-6-yl]-methoxymethanol is COC(O)N1c2ccc3c(nc(Cc4ccccc4)n3CCN3CCS(=O)(=O)CC3)c2CC[C@@H]1C.

What is the InChIKey of [(7S)-2-benzyl-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-6-yl]-methoxymethanol?

The InChIKey is VGSIFBCVTOKEID-SXMXNQBWSA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-19-8-9-21-22(30(19)26(31)34-2)10-11-23-25(21)27-24(18-20-6-4-3-5-7-20)29(23)13-12-28-14-16-35(32,33)17-15-28/h3-7,10-11,19,26,31H,8-9,12-18H2,1-2H3/t19-,26?/m0/s1.

What are the key properties of [(7S)-2-benzyl-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-6-yl]-methoxymethanol?

[(7S)-2-benzyl-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-6-yl]-methoxymethanol has a molecular weight of 498.65 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S)-2-benzyl-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-6-yl]-methoxymethanol is sourced from PubChem (CID 138479693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).