(2R,3S,5R)-5-[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]-2-(hydroxymethyl)oxolan-3-ol

C21H26N2O3 — CID 10570130

IUPAC(2R,3S,5R)-5-[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESCC1=C[C@@H]2c3cccc4c3c(cn4[C@H]3C[C@H](O)[C@@H](CO)O3)C[C@H]2N(C)C1
InChIInChI=1S/C21H26N2O3/c1-12-6-15-14-4-3-5-16-21(14)13(7-17(15)22(2)9-12)10-23(16)20-8-18(25)19(11-24)26-20/h3-6,10,15,17-20,24-25H,7-9,11H2,1-2H3/t15-,17-,18+,19-,20-/m1/s1
InChIKeyIGWFAIZPBKFRNK-XIKSMUEASA-N
MW354.45 g/mol
LogP2.18
Rot. Bonds2

About (2R,3S,5R)-5-[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,5R)-5-[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 10570130) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2R,3S,5R)-5-[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID10570130
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(2R,3S,5R)-5-[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESCC1=C[C@@H]2c3cccc4c3c(cn4[C@H]3C[C@H](O)[C@@H](CO)O3)C[C@H]2N(C)C1
InChIInChI=1S/C21H26N2O3/c1-12-6-15-14-4-3-5-16-21(14)13(7-17(15)22(2)9-12)10-23(16)20-8-18(25)19(11-24)26-20/h3-6,10,15,17-20,24-25H,7-9,11H2,1-2H3/t15-,17-,18+,19-,20-/m1/s1
InChIKeyIGWFAIZPBKFRNK-XIKSMUEASA-N
XLogP2.18
TPSA57.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3S,5R)-5-[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]-2-(hydroxymethyl)oxolan-3-ol with MolForge

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Related Compounds

(2S,3R,4S,5R,6R)-2-[[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101008950
[(6aR,10aR)-7-methyl-4-propan-2-yl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-9-yl]methyl cyclopentanecarboxylate
CID 10548564
5-[3-(2-aminoethyl)indol-1-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 21202641
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione
CID 6990676
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-oxidopyrazin-4-ium-2-one
CID 18650320
(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
(2R,3S,5R)-2-(hydroxymethyl)-5-(4-nitrobenzimidazol-1-yl)oxolan-3-ol
CID 14464884
[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]phosphonic acid
CID 174389603
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-methylpyrrol-2-yl)pyrimidine-2,4-dione
CID 14862148

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]-2-(hydroxymethyl)oxolan-3-ol (CID 10570130) is (2R,3S,5R)-5-[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]-2-(hydroxymethyl)oxolan-3-ol is CC1=C[C@@H]2c3cccc4c3c(cn4[C@H]3C[C@H](O)[C@@H](CO)O3)C[C@H]2N(C)C1.
What is the InChIKey of (2R,3S,5R)-5-[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is IGWFAIZPBKFRNK-XIKSMUEASA-N. The full InChI is InChI=1S/C21H26N2O3/c1-12-6-15-14-4-3-5-16-21(14)13(7-17(15)22(2)9-12)10-23(16)20-8-18(25)19(11-24)26-20/h3-6,10,15,17-20,24-25H,7-9,11H2,1-2H3/t15-,17-,18+,19-,20-/m1/s1.
What are the key properties of (2R,3S,5R)-5-[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,5R)-5-[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 354.45 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-[(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinolin-4-yl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 10570130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).