(3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C18H20Cl2N4O4 — CID 46875505

IUPAC(3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC(C)Nc1nc2nc3cc(Cl)c(Cl)cc3cc2n1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H20Cl2N4O4/c1-7(2)21-18-23-16-12(4-8-3-9(19)10(20)5-11(8)22-16)24(18)17-15(27)14(26)13(6-25)28-17/h3-5,7,13-15,17,25-27H,6H2,1-2H3,(H,21,22,23)/t13-,14-,15-,17?/m1/s1
InChIKeyWDMLYQYAVLMJPN-BOEXNKMNSA-N
MW427.29 g/mol
LogP2.32
Rot. Bonds4

About (3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 46875505) has the molecular formula C18H20Cl2N4O4 and a molecular weight of 427.29 g/mol. Its IUPAC name is (3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID46875505
Molecular FormulaC18H20Cl2N4O4
Molecular Weight427.29 g/mol
Exact Mass426.09
IUPAC Name(3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC(C)Nc1nc2nc3cc(Cl)c(Cl)cc3cc2n1C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H20Cl2N4O4/c1-7(2)21-18-23-16-12(4-8-3-9(19)10(20)5-11(8)22-16)24(18)17-15(27)14(26)13(6-25)28-17/h3-5,7,13-15,17,25-27H,6H2,1-2H3,(H,21,22,23)/t13-,14-,15-,17?/m1/s1
InChIKeyWDMLYQYAVLMJPN-BOEXNKMNSA-N
XLogP2.32
TPSA112.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)benzo[f]benzimidazol-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 513640
(2S,3S,4S,5R)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 126539965
(2S,3S,4R,5S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;methanol
CID 57413687
(3R,4S,5R)-2-[6,7-dichloro-2-(cyclopropylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875427
(2R,3R,4S,5R)-2-(2-bromo-6,7-dichloroimidazo[4,5-b]quinolin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 100982607
(3R,4S,5S)-2-(hydroxymethyl)-5-[4,5,6-trichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol
CID 70022379
(2R,3R,4S,5S)-2-(chloromethyl)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol
CID 70022413
(2S,3S,4R,5S)-2-[5,6-dichloro-2-(cyclohexylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54173322
(2S,3S,5R)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 57068586
(2R,3R,4S,5R)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-4-fluoro-2-methyloxolan-3-ol
CID 70179492
acetic acid;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
CID 21146654
(2R,3R,4S,5R)-2-[6-chloro-5-fluoro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-methyloxolane-3,4-diol
CID 57077923

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 46875505) is (3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CC(C)Nc1nc2nc3cc(Cl)c(Cl)cc3cc2n1C1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is WDMLYQYAVLMJPN-BOEXNKMNSA-N. The full InChI is InChI=1S/C18H20Cl2N4O4/c1-7(2)21-18-23-16-12(4-8-3-9(19)10(20)5-11(8)22-16)24(18)17-15(27)14(26)13(6-25)28-17/h3-5,7,13-15,17,25-27H,6H2,1-2H3,(H,21,22,23)/t13-,14-,15-,17?/m1/s1.
What are the key properties of (3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 427.29 g/mol, XLogP of 2.32, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 46875505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).