1-[[4-[(4-amino-2-methylsulfanylimidazo[4,5-c]quinolin-1-yl)methyl]-3-methoxyphenyl]methyl]azetidin-3-ol

C23H25N5O2S — CID 171466060

IUPAC1-[[4-[(4-amino-2-methylsulfanylimidazo[4,5-c]quinolin-1-yl)methyl]-3-methoxyphenyl]methyl]azetidin-3-ol
SMILESCOc1cc(CN2CC(O)C2)ccc1Cn1c(SC)nc2c(N)nc3ccccc3c21
InChIInChI=1S/C23H25N5O2S/c1-30-19-9-14(10-27-12-16(29)13-27)7-8-15(19)11-28-21-17-5-3-4-6-18(17)25-22(24)20(21)26-23(28)31-2/h3-9,16,29H,10-13H2,1-2H3,(H2,24,25)
InChIKeyNNVKCUHSEHGWAU-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.12
Rot. Bonds6

About 1-[[4-[(4-amino-2-methylsulfanylimidazo[4,5-c]quinolin-1-yl)methyl]-3-methoxyphenyl]methyl]azetidin-3-ol

1-[[4-[(4-amino-2-methylsulfanylimidazo[4,5-c]quinolin-1-yl)methyl]-3-methoxyphenyl]methyl]azetidin-3-ol (PubChem CID 171466060) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 1-[[4-[(4-amino-2-methylsulfanylimidazo[4,5-c]quinolin-1-yl)methyl]-3-methoxyphenyl]methyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[[4-[(4-amino-2-methylsulfanylimidazo[4,5-c]quinolin-1-yl)methyl]-3-methoxyphenyl]methyl]azetidin-3-ol
PubChem CID171466060
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name1-[[4-[(4-amino-2-methylsulfanylimidazo[4,5-c]quinolin-1-yl)methyl]-3-methoxyphenyl]methyl]azetidin-3-ol
SMILESCOc1cc(CN2CC(O)C2)ccc1Cn1c(SC)nc2c(N)nc3ccccc3c21
InChIInChI=1S/C23H25N5O2S/c1-30-19-9-14(10-27-12-16(29)13-27)7-8-15(19)11-28-21-17-5-3-4-6-18(17)25-22(24)20(21)26-23(28)31-2/h3-9,16,29H,10-13H2,1-2H3,(H2,24,25)
InChIKeyNNVKCUHSEHGWAU-UHFFFAOYSA-N
XLogP3.12
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[[4-[(4-amino-2-methylsulfanylimidazo[4,5-c]quinolin-1-yl)methyl]-3-methoxyphenyl]methyl]azetidin-3-ol with MolForge

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Related Compounds

1-[[4-[(dimethylamino)methyl]-2-methoxyphenyl]methyl]-2-methylsulfanylimidazo[4,5-c]quinolin-4-amine
CID 167226341
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]pyrrolidine-3,4-diol
CID 106785777
6-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine
CID 175277962
2-ethylsulfanyl-1-[[4-(piperazin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine
CID 171466053
1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperidin-3-ol
CID 111111498
N,N-bis[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]imidazo[4,5-c]quinolin-4-amine
CID 164596672
[4-[(3,5-dimethylpiperidin-1-yl)methyl]-2-methoxyphenyl]methanamine
CID 84754831
[4-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenyl]methanamine
CID 106785461
2-butyl-1-[(4-ethylphenyl)methyl]imidazo[4,5-c]quinolin-4-amine
CID 134510359
1-[(3-amino-4-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 62942602
2-butyl-1-[(3-phenoxyphenyl)methyl]imidazo[4,5-c]quinolin-4-amine
CID 164926465
2-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]benzene-1,4-diol
CID 153143132

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-amino-2-methylsulfanylimidazo[4,5-c]quinolin-1-yl)methyl]-3-methoxyphenyl]methyl]azetidin-3-ol?
The IUPAC name of 1-[[4-[(4-amino-2-methylsulfanylimidazo[4,5-c]quinolin-1-yl)methyl]-3-methoxyphenyl]methyl]azetidin-3-ol (CID 171466060) is 1-[[4-[(4-amino-2-methylsulfanylimidazo[4,5-c]quinolin-1-yl)methyl]-3-methoxyphenyl]methyl]azetidin-3-ol.
What is the SMILES notation for 1-[[4-[(4-amino-2-methylsulfanylimidazo[4,5-c]quinolin-1-yl)methyl]-3-methoxyphenyl]methyl]azetidin-3-ol?
The canonical SMILES for 1-[[4-[(4-amino-2-methylsulfanylimidazo[4,5-c]quinolin-1-yl)methyl]-3-methoxyphenyl]methyl]azetidin-3-ol is COc1cc(CN2CC(O)C2)ccc1Cn1c(SC)nc2c(N)nc3ccccc3c21.
What is the InChIKey of 1-[[4-[(4-amino-2-methylsulfanylimidazo[4,5-c]quinolin-1-yl)methyl]-3-methoxyphenyl]methyl]azetidin-3-ol?
The InChIKey is NNVKCUHSEHGWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-30-19-9-14(10-27-12-16(29)13-27)7-8-15(19)11-28-21-17-5-3-4-6-18(17)25-22(24)20(21)26-23(28)31-2/h3-9,16,29H,10-13H2,1-2H3,(H2,24,25).
What are the key properties of 1-[[4-[(4-amino-2-methylsulfanylimidazo[4,5-c]quinolin-1-yl)methyl]-3-methoxyphenyl]methyl]azetidin-3-ol?
1-[[4-[(4-amino-2-methylsulfanylimidazo[4,5-c]quinolin-1-yl)methyl]-3-methoxyphenyl]methyl]azetidin-3-ol has a molecular weight of 435.55 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-amino-2-methylsulfanylimidazo[4,5-c]quinolin-1-yl)methyl]-3-methoxyphenyl]methyl]azetidin-3-ol is sourced from PubChem (CID 171466060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).