2-[[(6aR,10aR)-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]oxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol

C20H24N2O6 — CID 162941395

IUPAC2-[[(6aR,10aR)-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]oxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol
SMILESOCC1OC(CO)(OC2=C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3NC2)C(O)C1O
InChIInChI=1S/C20H24N2O6/c23-8-16-18(25)19(26)20(9-24,28-16)27-11-5-13-12-2-1-3-14-17(12)10(6-21-14)4-15(13)22-7-11/h1-3,5-6,13,15-16,18-19,21-26H,4,7-9H2/t13-,15-,16?,18?,19?,20?/m1/s1
InChIKeyLLCMSGOHGDDZCI-LDWJEHLGSA-N
MW388.42 g/mol
LogP-0.52
Rot. Bonds4

About 2-[[(6aR,10aR)-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]oxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol

2-[[(6aR,10aR)-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]oxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol (PubChem CID 162941395) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-[[(6aR,10aR)-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]oxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-[[(6aR,10aR)-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]oxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol
PubChem CID162941395
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC Name2-[[(6aR,10aR)-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]oxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol
SMILESOCC1OC(CO)(OC2=C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3NC2)C(O)C1O
InChIInChI=1S/C20H24N2O6/c23-8-16-18(25)19(26)20(9-24,28-16)27-11-5-13-12-2-1-3-14-17(12)10(6-21-14)4-15(13)22-7-11/h1-3,5-6,13,15-16,18-19,21-26H,4,7-9H2/t13-,15-,16?,18?,19?,20?/m1/s1
InChIKeyLLCMSGOHGDDZCI-LDWJEHLGSA-N
XLogP-0.52
TPSA127.20 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.42
LogP ≤ 5-0.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[[(6aR,10aR)-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]oxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-2-[[(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 101422885
10,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-1(20),3,5,7,13,16,18-heptaene
CID 13491943
(2R,7R)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-4-carboxylic acid
CID 70453146
[(6aS,9R,10aS)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
CID 40542631
[(6aR,9S,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]methanamine
CID 70167957
[(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl 4-methoxycyclohexane-1-carboxylate
CID 10715651
3-[[(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-hydroxy-1H-imidazol-2-one
CID 57217708
(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
(2R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,3,4,5-pentol
CID 142629046
N-[(6aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]acetamide
CID 54536481
[(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl cycloheptanecarboxylate
CID 10619669
CID 67851799
CID 67851799

Frequently Asked Questions

What is the IUPAC name of 2-[[(6aR,10aR)-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]oxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of 2-[[(6aR,10aR)-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]oxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol (CID 162941395) is 2-[[(6aR,10aR)-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]oxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for 2-[[(6aR,10aR)-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]oxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for 2-[[(6aR,10aR)-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]oxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol is OCC1OC(CO)(OC2=C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3NC2)C(O)C1O.
What is the InChIKey of 2-[[(6aR,10aR)-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]oxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is LLCMSGOHGDDZCI-LDWJEHLGSA-N. The full InChI is InChI=1S/C20H24N2O6/c23-8-16-18(25)19(26)20(9-24,28-16)27-11-5-13-12-2-1-3-14-17(12)10(6-21-14)4-15(13)22-7-11/h1-3,5-6,13,15-16,18-19,21-26H,4,7-9H2/t13-,15-,16?,18?,19?,20?/m1/s1.
What are the key properties of 2-[[(6aR,10aR)-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]oxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol?
2-[[(6aR,10aR)-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]oxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 388.42 g/mol, XLogP of -0.52, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6aR,10aR)-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]oxy]-2,5-bis(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 162941395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).