(3R,4S,5S)-2-(6,8-dimethylpyrrolo[2,3-g]quinolin-1-yl)oxane-3,4,5-triol;hydrochloride

C18H21ClN2O4 — CID 6602841

IUPAC(3R,4S,5S)-2-(6,8-dimethylpyrrolo[2,3-g]quinolin-1-yl)oxane-3,4,5-triol;hydrochloride
SMILESCc1cc(C)c2cc3c(ccn3C3OC[C@H](O)[C@H](O)[C@H]3O)cc2n1.Cl
InChIInChI=1S/C18H20N2O4.ClH/c1-9-5-10(2)19-13-6-11-3-4-20(14(11)7-12(9)13)18-17(23)16(22)15(21)8-24-18;/h3-7,15-18,21-23H,8H2,1-2H3;1H/t15-,16-,17+,18?;/m0./s1
InChIKeyYWPSUUPMWGSKRC-MSJCDIPASA-N
MW364.83 g/mol
LogP1.84
Rot. Bonds1

About (3R,4S,5S)-2-(6,8-dimethylpyrrolo[2,3-g]quinolin-1-yl)oxane-3,4,5-triol;hydrochloride

(3R,4S,5S)-2-(6,8-dimethylpyrrolo[2,3-g]quinolin-1-yl)oxane-3,4,5-triol;hydrochloride (PubChem CID 6602841) has the molecular formula C18H21ClN2O4 and a molecular weight of 364.83 g/mol. Its IUPAC name is (3R,4S,5S)-2-(6,8-dimethylpyrrolo[2,3-g]quinolin-1-yl)oxane-3,4,5-triol;hydrochloride.

Molecular Properties

Compound Name(3R,4S,5S)-2-(6,8-dimethylpyrrolo[2,3-g]quinolin-1-yl)oxane-3,4,5-triol;hydrochloride
PubChem CID6602841
Molecular FormulaC18H21ClN2O4
Molecular Weight364.83 g/mol
Exact Mass364.12
IUPAC Name(3R,4S,5S)-2-(6,8-dimethylpyrrolo[2,3-g]quinolin-1-yl)oxane-3,4,5-triol;hydrochloride
SMILESCc1cc(C)c2cc3c(ccn3C3OC[C@H](O)[C@H](O)[C@H]3O)cc2n1.Cl
InChIInChI=1S/C18H20N2O4.ClH/c1-9-5-10(2)19-13-6-11-3-4-20(14(11)7-12(9)13)18-17(23)16(22)15(21)8-24-18;/h3-7,15-18,21-23H,8H2,1-2H3;1H/t15-,16-,17+,18?;/m0./s1
InChIKeyYWPSUUPMWGSKRC-MSJCDIPASA-N
XLogP1.84
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-2-(6,8-dimethylpyrrolo[2,3-g]quinolin-1-yl)oxane-3,4,5-triol;hydrochloride?
The IUPAC name of (3R,4S,5S)-2-(6,8-dimethylpyrrolo[2,3-g]quinolin-1-yl)oxane-3,4,5-triol;hydrochloride (CID 6602841) is (3R,4S,5S)-2-(6,8-dimethylpyrrolo[2,3-g]quinolin-1-yl)oxane-3,4,5-triol;hydrochloride.
What is the SMILES notation for (3R,4S,5S)-2-(6,8-dimethylpyrrolo[2,3-g]quinolin-1-yl)oxane-3,4,5-triol;hydrochloride?
The canonical SMILES for (3R,4S,5S)-2-(6,8-dimethylpyrrolo[2,3-g]quinolin-1-yl)oxane-3,4,5-triol;hydrochloride is Cc1cc(C)c2cc3c(ccn3C3OC[C@H](O)[C@H](O)[C@H]3O)cc2n1.Cl.
What is the InChIKey of (3R,4S,5S)-2-(6,8-dimethylpyrrolo[2,3-g]quinolin-1-yl)oxane-3,4,5-triol;hydrochloride?
The InChIKey is YWPSUUPMWGSKRC-MSJCDIPASA-N. The full InChI is InChI=1S/C18H20N2O4.ClH/c1-9-5-10(2)19-13-6-11-3-4-20(14(11)7-12(9)13)18-17(23)16(22)15(21)8-24-18;/h3-7,15-18,21-23H,8H2,1-2H3;1H/t15-,16-,17+,18?;/m0./s1.
What are the key properties of (3R,4S,5S)-2-(6,8-dimethylpyrrolo[2,3-g]quinolin-1-yl)oxane-3,4,5-triol;hydrochloride?
(3R,4S,5S)-2-(6,8-dimethylpyrrolo[2,3-g]quinolin-1-yl)oxane-3,4,5-triol;hydrochloride has a molecular weight of 364.83 g/mol, XLogP of 1.84, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-2-(6,8-dimethylpyrrolo[2,3-g]quinolin-1-yl)oxane-3,4,5-triol;hydrochloride is sourced from PubChem (CID 6602841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).