(3aR,9aR)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole

C13H17NO — CID 11030912

IUPAC(3aR,9aR)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole
SMILESCOc1cccc2c1C[C@H]1CNC[C@@H]1C2
InChIInChI=1S/C13H17NO/c1-15-13-4-2-3-9-5-10-7-14-8-11(10)6-12(9)13/h2-4,10-11,14H,5-8H2,1H3/t10-,11-/m0/s1
InChIKeyNAXSLEVWURCRTP-QWRGUYRKSA-N
MW203.29 g/mol
LogP1.63
Rot. Bonds1

About (3aR,9aR)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole

(3aR,9aR)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole (PubChem CID 11030912) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is (3aR,9aR)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole.

Molecular Properties

Compound Name(3aR,9aR)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole
PubChem CID11030912
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name(3aR,9aR)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole
SMILESCOc1cccc2c1C[C@H]1CNC[C@@H]1C2
InChIInChI=1S/C13H17NO/c1-15-13-4-2-3-9-5-10-7-14-8-11(10)6-12(9)13/h2-4,10-11,14H,5-8H2,1H3/t10-,11-/m0/s1
InChIKeyNAXSLEVWURCRTP-QWRGUYRKSA-N
XLogP1.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,9aR)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole with MolForge

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Related Compounds

5-methoxy-1,2,3,4-tetrahydronaphthalene-2,3-diol
CID 123352888
(3aS,9aR)-8-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole
CID 54561720
6-methoxy-1,2,3,4,4a,5,10,10a-octahydrobenzo[g]quinoline-3-carboxylic acid
CID 151812922
(2R,3S)-5-methoxy-3-methyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 130898771
(2S)-8-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene
CID 67639312
1-(4-methoxy-2,3-dihydro-1H-inden-2-yl)-N-methylmethanamine
CID 105445390
ethane;5-methoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 165394416
methyl (2R)-4-methoxy-2,3-dihydro-1H-indene-2-carboxylate
CID 86315719
1,8-dimethoxy-9,10-dihydroanthracene
CID 12651974
(4aR,10aR)-6-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine
CID 15131076
(3aS,9aS)-1-benzyl-5-methoxy-2,3,3a,4,9,9a-hexahydrobenzo[f]indole
CID 10062998
1-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperazine;dihydrochloride
CID 67828788

Frequently Asked Questions

What is the IUPAC name of (3aR,9aR)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole?
The IUPAC name of (3aR,9aR)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole (CID 11030912) is (3aR,9aR)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole.
What is the SMILES notation for (3aR,9aR)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole?
The canonical SMILES for (3aR,9aR)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole is COc1cccc2c1C[C@H]1CNC[C@@H]1C2.
What is the InChIKey of (3aR,9aR)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole?
The InChIKey is NAXSLEVWURCRTP-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H17NO/c1-15-13-4-2-3-9-5-10-7-14-8-11(10)6-12(9)13/h2-4,10-11,14H,5-8H2,1H3/t10-,11-/m0/s1.
What are the key properties of (3aR,9aR)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole?
(3aR,9aR)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole has a molecular weight of 203.29 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aR)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole is sourced from PubChem (CID 11030912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).