N-[2-[4-amino-1-(2-hydroxy-2-methylpropyl)-2-(methoxymethyl)imidazo[4,5-c]quinolin-8-yl]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

C23H32N6O5S — CID 11997183

IUPACN-[2-[4-amino-1-(2-hydroxy-2-methylpropyl)-2-(methoxymethyl)imidazo[4,5-c]quinolin-8-yl]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESCOCc1nc2c(N)nc3ccc(CCNC(=O)N4CCS(=O)(=O)CC4)cc3c2n1CC(C)(C)O
InChIInChI=1S/C23H32N6O5S/c1-23(2,31)14-29-18(13-34-3)27-19-20(29)16-12-15(4-5-17(16)26-21(19)24)6-7-25-22(30)28-8-10-35(32,33)11-9-28/h4-5,12,31H,6-11,13-14H2,1-3H3,(H2,24,26)(H,25,30)
InChIKeyBGRLDJRGDVXYDL-UHFFFAOYSA-N
MW504.61 g/mol
LogP1.07
Rot. Bonds7

About N-[2-[4-amino-1-(2-hydroxy-2-methylpropyl)-2-(methoxymethyl)imidazo[4,5-c]quinolin-8-yl]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

N-[2-[4-amino-1-(2-hydroxy-2-methylpropyl)-2-(methoxymethyl)imidazo[4,5-c]quinolin-8-yl]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (PubChem CID 11997183) has the molecular formula C23H32N6O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is N-[2-[4-amino-1-(2-hydroxy-2-methylpropyl)-2-(methoxymethyl)imidazo[4,5-c]quinolin-8-yl]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4-amino-1-(2-hydroxy-2-methylpropyl)-2-(methoxymethyl)imidazo[4,5-c]quinolin-8-yl]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
PubChem CID11997183
Molecular FormulaC23H32N6O5S
Molecular Weight504.61 g/mol
Exact Mass504.22
IUPAC NameN-[2-[4-amino-1-(2-hydroxy-2-methylpropyl)-2-(methoxymethyl)imidazo[4,5-c]quinolin-8-yl]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESCOCc1nc2c(N)nc3ccc(CCNC(=O)N4CCS(=O)(=O)CC4)cc3c2n1CC(C)(C)O
InChIInChI=1S/C23H32N6O5S/c1-23(2,31)14-29-18(13-34-3)27-19-20(29)16-12-15(4-5-17(16)26-21(19)24)6-7-25-22(30)28-8-10-35(32,33)11-9-28/h4-5,12,31H,6-11,13-14H2,1-3H3,(H2,24,26)(H,25,30)
InChIKeyBGRLDJRGDVXYDL-UHFFFAOYSA-N
XLogP1.07
TPSA152.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[2-[4-amino-1-(2-hydroxy-2-methylpropyl)-2-(methoxymethyl)imidazo[4,5-c]quinolin-8-yl]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-amino-1-(2-hydroxy-2-methylpropyl)-2-(methoxymethyl)imidazo[4,5-c]quinolin-8-yl]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The IUPAC name of N-[2-[4-amino-1-(2-hydroxy-2-methylpropyl)-2-(methoxymethyl)imidazo[4,5-c]quinolin-8-yl]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (CID 11997183) is N-[2-[4-amino-1-(2-hydroxy-2-methylpropyl)-2-(methoxymethyl)imidazo[4,5-c]quinolin-8-yl]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for N-[2-[4-amino-1-(2-hydroxy-2-methylpropyl)-2-(methoxymethyl)imidazo[4,5-c]quinolin-8-yl]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The canonical SMILES for N-[2-[4-amino-1-(2-hydroxy-2-methylpropyl)-2-(methoxymethyl)imidazo[4,5-c]quinolin-8-yl]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is COCc1nc2c(N)nc3ccc(CCNC(=O)N4CCS(=O)(=O)CC4)cc3c2n1CC(C)(C)O.
What is the InChIKey of N-[2-[4-amino-1-(2-hydroxy-2-methylpropyl)-2-(methoxymethyl)imidazo[4,5-c]quinolin-8-yl]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The InChIKey is BGRLDJRGDVXYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O5S/c1-23(2,31)14-29-18(13-34-3)27-19-20(29)16-12-15(4-5-17(16)26-21(19)24)6-7-25-22(30)28-8-10-35(32,33)11-9-28/h4-5,12,31H,6-11,13-14H2,1-3H3,(H2,24,26)(H,25,30).
What are the key properties of N-[2-[4-amino-1-(2-hydroxy-2-methylpropyl)-2-(methoxymethyl)imidazo[4,5-c]quinolin-8-yl]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
N-[2-[4-amino-1-(2-hydroxy-2-methylpropyl)-2-(methoxymethyl)imidazo[4,5-c]quinolin-8-yl]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide has a molecular weight of 504.61 g/mol, XLogP of 1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-amino-1-(2-hydroxy-2-methylpropyl)-2-(methoxymethyl)imidazo[4,5-c]quinolin-8-yl]ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 11997183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).