methyl (7S)-3-(1,1-dioxothian-4-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C24H31N5O4S — CID 138479211

IUPACmethyl (7S)-3-(1,1-dioxothian-4-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(C(C)Cn4cccn4)n3C3CCS(=O)(=O)CC3)c2CC[C@@H]1C
InChIInChI=1S/C24H31N5O4S/c1-16(15-27-12-4-11-25-27)23-26-22-19-6-5-17(2)28(24(30)33-3)20(19)7-8-21(22)29(23)18-9-13-34(31,32)14-10-18/h4,7-8,11-12,16-18H,5-6,9-10,13-15H2,1-3H3/t16?,17-/m0/s1
InChIKeyBXWBRBMWLFNDLU-DJNXLDHESA-N
MW485.61 g/mol
LogP3.69
Rot. Bonds4

About methyl (7S)-3-(1,1-dioxothian-4-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-(1,1-dioxothian-4-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 138479211) has the molecular formula C24H31N5O4S and a molecular weight of 485.61 g/mol. Its IUPAC name is methyl (7S)-3-(1,1-dioxothian-4-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-3-(1,1-dioxothian-4-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID138479211
Molecular FormulaC24H31N5O4S
Molecular Weight485.61 g/mol
Exact Mass485.21
IUPAC Namemethyl (7S)-3-(1,1-dioxothian-4-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(C(C)Cn4cccn4)n3C3CCS(=O)(=O)CC3)c2CC[C@@H]1C
InChIInChI=1S/C24H31N5O4S/c1-16(15-27-12-4-11-25-27)23-26-22-19-6-5-17(2)28(24(30)33-3)20(19)7-8-21(22)29(23)18-9-13-34(31,32)14-10-18/h4,7-8,11-12,16-18H,5-6,9-10,13-15H2,1-3H3/t16?,17-/m0/s1
InChIKeyBXWBRBMWLFNDLU-DJNXLDHESA-N
XLogP3.69
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (7S)-3-(1,1-dioxothian-4-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-(1,1-dioxothian-4-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The IUPAC name of methyl (7S)-3-(1,1-dioxothian-4-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 138479211) is methyl (7S)-3-(1,1-dioxothian-4-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.
What is the SMILES notation for methyl (7S)-3-(1,1-dioxothian-4-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The canonical SMILES for methyl (7S)-3-(1,1-dioxothian-4-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(C(C)Cn4cccn4)n3C3CCS(=O)(=O)CC3)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-3-(1,1-dioxothian-4-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is BXWBRBMWLFNDLU-DJNXLDHESA-N. The full InChI is InChI=1S/C24H31N5O4S/c1-16(15-27-12-4-11-25-27)23-26-22-19-6-5-17(2)28(24(30)33-3)20(19)7-8-21(22)29(23)18-9-13-34(31,32)14-10-18/h4,7-8,11-12,16-18H,5-6,9-10,13-15H2,1-3H3/t16?,17-/m0/s1.
What are the key properties of methyl (7S)-3-(1,1-dioxothian-4-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-3-(1,1-dioxothian-4-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 485.61 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-3-(1,1-dioxothian-4-yl)-7-methyl-2-(1-pyrazol-1-ylpropan-2-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 138479211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).