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

C18H18Cl2N4O4 — CID 46875427

IUPAC(3R,4S,5R)-2-[6,7-dichloro-2-(cyclopropylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1OC(n2c(NC3CC3)nc3nc4cc(Cl)c(Cl)cc4cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H18Cl2N4O4/c19-9-3-7-4-12-16(22-11(7)5-10(9)20)23-18(21-8-1-2-8)24(12)17-15(27)14(26)13(6-25)28-17/h3-5,8,13-15,17,25-27H,1-2,6H2,(H,21,22,23)/t13-,14-,15-,17?/m1/s1
InChIKeyWBNSWZMVXUKOGP-BOEXNKMNSA-N
MW425.27 g/mol
LogP2.08
Rot. Bonds4

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

(3R,4S,5R)-2-[6,7-dichloro-2-(cyclopropylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 46875427) has the molecular formula C18H18Cl2N4O4 and a molecular weight of 425.27 g/mol. Its IUPAC name is (3R,4S,5R)-2-[6,7-dichloro-2-(cyclopropylamino)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-(cyclopropylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID46875427
Molecular FormulaC18H18Cl2N4O4
Molecular Weight425.27 g/mol
Exact Mass424.07
IUPAC Name(3R,4S,5R)-2-[6,7-dichloro-2-(cyclopropylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1OC(n2c(NC3CC3)nc3nc4cc(Cl)c(Cl)cc4cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H18Cl2N4O4/c19-9-3-7-4-12-16(22-11(7)5-10(9)20)23-18(21-8-1-2-8)24(12)17-15(27)14(26)13(6-25)28-17/h3-5,8,13-15,17,25-27H,1-2,6H2,(H,21,22,23)/t13-,14-,15-,17?/m1/s1
InChIKeyWBNSWZMVXUKOGP-BOEXNKMNSA-N
XLogP2.08
TPSA112.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.27
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(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
(2R,3R,4S,5R)-2-(2-bromo-6,7-dichloroimidazo[4,5-b]quinolin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 100982607
(2S,3S,4R,5S)-2-[5,6-dichloro-2-(cyclohexylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54173322
(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
(1S,2R,3S,5S)-3-[5,6-dichloro-2-(cyclopropylamino)benzimidazol-1-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 56623294
acetic acid;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
CID 21146654
(2R,3S,5R)-5-[5,6-dichloro-2-(cyclopentylamino)benzimidazol-1-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 101029688
(2S,3S,4S,5R)-2-(5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 3058094
5,6-dichloro-3-[(2R,3S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione
CID 91232511
5,6-dichloro-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-benzimidazole-2-thione
CID 3001763

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[6,7-dichloro-2-(cyclopropylamino)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-(cyclopropylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 46875427) is (3R,4S,5R)-2-[6,7-dichloro-2-(cyclopropylamino)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-(cyclopropylamino)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-(cyclopropylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1OC(n2c(NC3CC3)nc3nc4cc(Cl)c(Cl)cc4cc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5R)-2-[6,7-dichloro-2-(cyclopropylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is WBNSWZMVXUKOGP-BOEXNKMNSA-N. The full InChI is InChI=1S/C18H18Cl2N4O4/c19-9-3-7-4-12-16(22-11(7)5-10(9)20)23-18(21-8-1-2-8)24(12)17-15(27)14(26)13(6-25)28-17/h3-5,8,13-15,17,25-27H,1-2,6H2,(H,21,22,23)/t13-,14-,15-,17?/m1/s1.
What are the key properties of (3R,4S,5R)-2-[6,7-dichloro-2-(cyclopropylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-[6,7-dichloro-2-(cyclopropylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 425.27 g/mol, XLogP of 2.08, 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-(cyclopropylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 46875427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).