(2S,3R,4S,5R,6R)-2-[[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C22H28N2O6 — CID 10645557

IUPAC(2S,3R,4S,5R,6R)-2-[[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCN1CC(CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C22H28N2O6/c1-24-8-11(10-29-22-21(28)20(27)19(26)17(9-25)30-22)5-14-13-3-2-4-15-18(13)12(7-23-15)6-16(14)24/h2-5,7,11,16-17,19-23,25-28H,6,8-10H2,1H3/t11?,16-,17-,19+,20+,21-,22+/m1/s1
InChIKeyPNWPXMYYLYEFLR-ODNKZQDFSA-N
MW416.47 g/mol
LogP-0.15
Rot. Bonds4

About (2S,3R,4S,5R,6R)-2-[[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 10645557) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID10645557
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name(2S,3R,4S,5R,6R)-2-[[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCN1CC(CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C22H28N2O6/c1-24-8-11(10-29-22-21(28)20(27)19(26)17(9-25)30-22)5-14-13-3-2-4-15-18(13)12(7-23-15)6-16(14)24/h2-5,7,11,16-17,19-23,25-28H,6,8-10H2,1H3/t11?,16-,17-,19+,20+,21-,22+/m1/s1
InChIKeyPNWPXMYYLYEFLR-ODNKZQDFSA-N
XLogP-0.15
TPSA118.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 5-0.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4S,5R,6R)-2-[[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Launch Full Analysis

Related Compounds

[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylurea
CID 70390159
methyl (6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 13243563
(6aS,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid
CID 102031246
7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid;hydrate
CID 23333323
(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methylsulfanylmethane
CID 174364920
(6aS,9S)-N-hydroxy-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 94654100
1-[(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-3-ethylurea
CID 118989318
(6aS,9R)-N-ethyl-N-(2-hydroxyethyl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 166138526
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-enoxy]oxane-3,4,5-triol
CID 10574044
[(6aR,9S)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinolin-7-ium-9-yl]methanol
CID 7059542
N'-(3-methoxypropyl)-N,7-dimethyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbohydrazide
CID 170723019
(6aR,9R)-N-(1-hydroxybutan-2-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;hydrochloride
CID 140541907

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 10645557) is (2S,3R,4S,5R,6R)-2-[[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CN1CC(CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C=C2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is PNWPXMYYLYEFLR-ODNKZQDFSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-24-8-11(10-29-22-21(28)20(27)19(26)17(9-25)30-22)5-14-13-3-2-4-15-18(13)12(7-23-15)6-16(14)24/h2-5,7,11,16-17,19-23,25-28H,6,8-10H2,1H3/t11?,16-,17-,19+,20+,21-,22+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-[[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 416.47 g/mol, XLogP of -0.15, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[[(6aR)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 10645557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).