(2R,4aS,9S,13bS)-2,9-dimethoxy-2,4a,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-12-ol

C18H23NO3 — CID 162904270

IUPAC(2R,4aS,9S,13bS)-2,9-dimethoxy-2,4a,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-12-ol
SMILESCO[C@H]1C=C[C@@H]2CCN3C[C@@H](OC)c4ccc(O)cc4[C@]23C1
InChIInChI=1S/C18H23NO3/c1-21-14-5-3-12-7-8-19-11-17(22-2)15-6-4-13(20)9-16(15)18(12,19)10-14/h3-6,9,12,14,17,20H,7-8,10-11H2,1-2H3/t12-,14+,17-,18+/m1/s1
InChIKeyNUUYSVVQANCQCR-OLUCIUBSSA-N
MW301.39 g/mol
LogP2.59
Rot. Bonds2

About (2R,4aS,9S,13bS)-2,9-dimethoxy-2,4a,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-12-ol

(2R,4aS,9S,13bS)-2,9-dimethoxy-2,4a,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-12-ol (PubChem CID 162904270) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (2R,4aS,9S,13bS)-2,9-dimethoxy-2,4a,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-12-ol.

Molecular Properties

Compound Name(2R,4aS,9S,13bS)-2,9-dimethoxy-2,4a,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-12-ol
PubChem CID162904270
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(2R,4aS,9S,13bS)-2,9-dimethoxy-2,4a,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-12-ol
SMILESCO[C@H]1C=C[C@@H]2CCN3C[C@@H](OC)c4ccc(O)cc4[C@]23C1
InChIInChI=1S/C18H23NO3/c1-21-14-5-3-12-7-8-19-11-17(22-2)15-6-4-13(20)9-16(15)18(12,19)10-14/h3-6,9,12,14,17,20H,7-8,10-11H2,1-2H3/t12-,14+,17-,18+/m1/s1
InChIKeyNUUYSVVQANCQCR-OLUCIUBSSA-N
XLogP2.59
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,4aS,9S,13bS)-2,9-dimethoxy-2,4a,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-12-ol with MolForge

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Related Compounds

20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,18-tetraene
CID 102115609
12-hydroxy-2-methoxy-1,2,8,9-tetrahydroindolo[7a,1-a]isoquinolin-6-one
CID 162852127
(1S,16R)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),14-dien-4-one;hydrochloride
CID 138397835
5-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
CID 105437541
1,3,3-trimethyl-1,2-dihydroinden-5-ol
CID 18183555
(13bS)-2,11,12-trimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-9-ol
CID 129317090
(2R,9R,13bR)-2,11,12-trimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-9-ol
CID 162917505
(1R,15R,17S)-15-methoxy-10-azatetracyclo[8.6.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-ol
CID 162977979
(3,4-dimethoxypyrrolidin-1-yl)-(4-hydroxy-2-methylphenyl)methanone
CID 103579414
(6S,7S)-7-amino-6-methoxy-8,8-dimethyl-6,7-dihydro-5H-naphthalen-2-ol;hydrochloride
CID 66675210
1,2,4,4-tetramethyl-1,3-dihydroisoquinolin-6-ol
CID 82278489
1-(methoxyamino)-2,3-dihydro-1H-inden-5-ol
CID 103847278

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,9S,13bS)-2,9-dimethoxy-2,4a,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-12-ol?
The IUPAC name of (2R,4aS,9S,13bS)-2,9-dimethoxy-2,4a,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-12-ol (CID 162904270) is (2R,4aS,9S,13bS)-2,9-dimethoxy-2,4a,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-12-ol.
What is the SMILES notation for (2R,4aS,9S,13bS)-2,9-dimethoxy-2,4a,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-12-ol?
The canonical SMILES for (2R,4aS,9S,13bS)-2,9-dimethoxy-2,4a,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-12-ol is CO[C@H]1C=C[C@@H]2CCN3C[C@@H](OC)c4ccc(O)cc4[C@]23C1.
What is the InChIKey of (2R,4aS,9S,13bS)-2,9-dimethoxy-2,4a,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-12-ol?
The InChIKey is NUUYSVVQANCQCR-OLUCIUBSSA-N. The full InChI is InChI=1S/C18H23NO3/c1-21-14-5-3-12-7-8-19-11-17(22-2)15-6-4-13(20)9-16(15)18(12,19)10-14/h3-6,9,12,14,17,20H,7-8,10-11H2,1-2H3/t12-,14+,17-,18+/m1/s1.
What are the key properties of (2R,4aS,9S,13bS)-2,9-dimethoxy-2,4a,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-12-ol?
(2R,4aS,9S,13bS)-2,9-dimethoxy-2,4a,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-12-ol has a molecular weight of 301.39 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,9S,13bS)-2,9-dimethoxy-2,4a,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinolin-12-ol is sourced from PubChem (CID 162904270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).