[(6aR,9R)-4-tert-butyl-10a-methoxy-7-methyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methanol

C21H30N2O2 — CID 3087265

IUPAC[(6aR,9R)-4-tert-butyl-10a-methoxy-7-methyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methanol
SMILESCOC12C[C@@H](CO)CN(C)[C@@H]1Cc1cn(C(C)(C)C)c3cccc2c13
InChIInChI=1S/C21H30N2O2/c1-20(2,3)23-12-15-9-18-21(25-5,10-14(13-24)11-22(18)4)16-7-6-8-17(23)19(15)16/h6-8,12,14,18,24H,9-11,13H2,1-5H3/t14-,18-,21?/m1/s1
InChIKeyKETJBQNQBMTLIF-BOUCVHLYSA-N
MW342.48 g/mol
LogP3.11
Rot. Bonds2

About [(6aR,9R)-4-tert-butyl-10a-methoxy-7-methyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methanol

[(6aR,9R)-4-tert-butyl-10a-methoxy-7-methyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methanol (PubChem CID 3087265) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is [(6aR,9R)-4-tert-butyl-10a-methoxy-7-methyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methanol.

Molecular Properties

Compound Name[(6aR,9R)-4-tert-butyl-10a-methoxy-7-methyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methanol
PubChem CID3087265
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name[(6aR,9R)-4-tert-butyl-10a-methoxy-7-methyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methanol
SMILESCOC12C[C@@H](CO)CN(C)[C@@H]1Cc1cn(C(C)(C)C)c3cccc2c13
InChIInChI=1S/C21H30N2O2/c1-20(2,3)23-12-15-9-18-21(25-5,10-14(13-24)11-22(18)4)16-7-6-8-17(23)19(15)16/h6-8,12,14,18,24H,9-11,13H2,1-5H3/t14-,18-,21?/m1/s1
InChIKeyKETJBQNQBMTLIF-BOUCVHLYSA-N
XLogP3.11
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(6aR,9R)-4-tert-butyl-10a-methoxy-7-methyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methanol?
The IUPAC name of [(6aR,9R)-4-tert-butyl-10a-methoxy-7-methyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methanol (CID 3087265) is [(6aR,9R)-4-tert-butyl-10a-methoxy-7-methyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methanol.
What is the SMILES notation for [(6aR,9R)-4-tert-butyl-10a-methoxy-7-methyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methanol?
The canonical SMILES for [(6aR,9R)-4-tert-butyl-10a-methoxy-7-methyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methanol is COC12C[C@@H](CO)CN(C)[C@@H]1Cc1cn(C(C)(C)C)c3cccc2c13.
What is the InChIKey of [(6aR,9R)-4-tert-butyl-10a-methoxy-7-methyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methanol?
The InChIKey is KETJBQNQBMTLIF-BOUCVHLYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-20(2,3)23-12-15-9-18-21(25-5,10-14(13-24)11-22(18)4)16-7-6-8-17(23)19(15)16/h6-8,12,14,18,24H,9-11,13H2,1-5H3/t14-,18-,21?/m1/s1.
What are the key properties of [(6aR,9R)-4-tert-butyl-10a-methoxy-7-methyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methanol?
[(6aR,9R)-4-tert-butyl-10a-methoxy-7-methyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methanol has a molecular weight of 342.48 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,9R)-4-tert-butyl-10a-methoxy-7-methyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methanol is sourced from PubChem (CID 3087265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).