(9S,12aR,12bR)-9-phenyl-5,6,9,10,11,12,12a,12b-octahydroindazolo[3,2-a]isoquinoline

C21H22N2 — CID 134954145

IUPAC(9S,12aR,12bR)-9-phenyl-5,6,9,10,11,12,12a,12b-octahydroindazolo[3,2-a]isoquinoline
SMILESc1ccc([C@@H]2CCC[C@H]3C2=NN2CCc4ccccc4[C@@H]32)cc1
InChIInChI=1S/C21H22N2/c1-2-7-15(8-3-1)17-11-6-12-19-20(17)22-23-14-13-16-9-4-5-10-18(16)21(19)23/h1-5,7-10,17,19,21H,6,11-14H2/t17-,19-,21-/m0/s1
InChIKeyLVHGHEIABODBGK-CUWPLCDZSA-N
MW302.42 g/mol
LogP4.54
Rot. Bonds1

About (9S,12aR,12bR)-9-phenyl-5,6,9,10,11,12,12a,12b-octahydroindazolo[3,2-a]isoquinoline

(9S,12aR,12bR)-9-phenyl-5,6,9,10,11,12,12a,12b-octahydroindazolo[3,2-a]isoquinoline (PubChem CID 134954145) has the molecular formula C21H22N2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (9S,12aR,12bR)-9-phenyl-5,6,9,10,11,12,12a,12b-octahydroindazolo[3,2-a]isoquinoline.

Molecular Properties

Compound Name(9S,12aR,12bR)-9-phenyl-5,6,9,10,11,12,12a,12b-octahydroindazolo[3,2-a]isoquinoline
PubChem CID134954145
Molecular FormulaC21H22N2
Molecular Weight302.42 g/mol
Exact Mass302.18
IUPAC Name(9S,12aR,12bR)-9-phenyl-5,6,9,10,11,12,12a,12b-octahydroindazolo[3,2-a]isoquinoline
SMILESc1ccc([C@@H]2CCC[C@H]3C2=NN2CCc4ccccc4[C@@H]32)cc1
InChIInChI=1S/C21H22N2/c1-2-7-15(8-3-1)17-11-6-12-19-20(17)22-23-14-13-16-9-4-5-10-18(16)21(19)23/h1-5,7-10,17,19,21H,6,11-14H2/t17-,19-,21-/m0/s1
InChIKeyLVHGHEIABODBGK-CUWPLCDZSA-N
XLogP4.54
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (9S,12aR,12bR)-9-phenyl-5,6,9,10,11,12,12a,12b-octahydroindazolo[3,2-a]isoquinoline?
The IUPAC name of (9S,12aR,12bR)-9-phenyl-5,6,9,10,11,12,12a,12b-octahydroindazolo[3,2-a]isoquinoline (CID 134954145) is (9S,12aR,12bR)-9-phenyl-5,6,9,10,11,12,12a,12b-octahydroindazolo[3,2-a]isoquinoline.
What is the SMILES notation for (9S,12aR,12bR)-9-phenyl-5,6,9,10,11,12,12a,12b-octahydroindazolo[3,2-a]isoquinoline?
The canonical SMILES for (9S,12aR,12bR)-9-phenyl-5,6,9,10,11,12,12a,12b-octahydroindazolo[3,2-a]isoquinoline is c1ccc([C@@H]2CCC[C@H]3C2=NN2CCc4ccccc4[C@@H]32)cc1.
What is the InChIKey of (9S,12aR,12bR)-9-phenyl-5,6,9,10,11,12,12a,12b-octahydroindazolo[3,2-a]isoquinoline?
The InChIKey is LVHGHEIABODBGK-CUWPLCDZSA-N. The full InChI is InChI=1S/C21H22N2/c1-2-7-15(8-3-1)17-11-6-12-19-20(17)22-23-14-13-16-9-4-5-10-18(16)21(19)23/h1-5,7-10,17,19,21H,6,11-14H2/t17-,19-,21-/m0/s1.
What are the key properties of (9S,12aR,12bR)-9-phenyl-5,6,9,10,11,12,12a,12b-octahydroindazolo[3,2-a]isoquinoline?
(9S,12aR,12bR)-9-phenyl-5,6,9,10,11,12,12a,12b-octahydroindazolo[3,2-a]isoquinoline has a molecular weight of 302.42 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,12aR,12bR)-9-phenyl-5,6,9,10,11,12,12a,12b-octahydroindazolo[3,2-a]isoquinoline is sourced from PubChem (CID 134954145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).