3'-[(4aR,10bS)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinolin-9-yl]spiro[1,2-dihydroindene-3,4'-piperidine]

C26H32N2 — CID 134413186

IUPAC3'-[(4aR,10bS)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinolin-9-yl]spiro[1,2-dihydroindene-3,4'-piperidine]
SMILESc1ccc2c(c1)CCC21CCNCC1c1ccc2c(c1)[C@H]1CCNC[C@@H]1CC2
InChIInChI=1S/C26H32N2/c1-2-4-24-19(3-1)9-11-26(24)12-14-28-17-25(26)20-7-5-18-6-8-21-16-27-13-10-22(21)23(18)15-20/h1-5,7,15,21-22,25,27-28H,6,8-14,16-17H2/t21-,22-,25?,26?/m0/s1
InChIKeyLOCKZSCOSDQUIK-FPMFRTRJSA-N
MW372.56 g/mol
LogP4.29
Rot. Bonds1

About 3'-[(4aR,10bS)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinolin-9-yl]spiro[1,2-dihydroindene-3,4'-piperidine]

3'-[(4aR,10bS)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinolin-9-yl]spiro[1,2-dihydroindene-3,4'-piperidine] (PubChem CID 134413186) has the molecular formula C26H32N2 and a molecular weight of 372.56 g/mol. Its IUPAC name is 3'-[(4aR,10bS)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinolin-9-yl]spiro[1,2-dihydroindene-3,4'-piperidine].

Molecular Properties

Compound Name3'-[(4aR,10bS)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinolin-9-yl]spiro[1,2-dihydroindene-3,4'-piperidine]
PubChem CID134413186
Molecular FormulaC26H32N2
Molecular Weight372.56 g/mol
Exact Mass372.26
IUPAC Name3'-[(4aR,10bS)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinolin-9-yl]spiro[1,2-dihydroindene-3,4'-piperidine]
SMILESc1ccc2c(c1)CCC21CCNCC1c1ccc2c(c1)[C@H]1CCNC[C@@H]1CC2
InChIInChI=1S/C26H32N2/c1-2-4-24-19(3-1)9-11-26(24)12-14-28-17-25(26)20-7-5-18-6-8-21-16-27-13-10-22(21)23(18)15-20/h1-5,7,15,21-22,25,27-28H,6,8-14,16-17H2/t21-,22-,25?,26?/m0/s1
InChIKeyLOCKZSCOSDQUIK-FPMFRTRJSA-N
XLogP4.29
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3'-[(4aR,10bS)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinolin-9-yl]spiro[1,2-dihydroindene-3,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3'-[(4aR,10bS)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinolin-9-yl]spiro[1,2-dihydroindene-3,4'-piperidine]?
The IUPAC name of 3'-[(4aR,10bS)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinolin-9-yl]spiro[1,2-dihydroindene-3,4'-piperidine] (CID 134413186) is 3'-[(4aR,10bS)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinolin-9-yl]spiro[1,2-dihydroindene-3,4'-piperidine].
What is the SMILES notation for 3'-[(4aR,10bS)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinolin-9-yl]spiro[1,2-dihydroindene-3,4'-piperidine]?
The canonical SMILES for 3'-[(4aR,10bS)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinolin-9-yl]spiro[1,2-dihydroindene-3,4'-piperidine] is c1ccc2c(c1)CCC21CCNCC1c1ccc2c(c1)[C@H]1CCNC[C@@H]1CC2.
What is the InChIKey of 3'-[(4aR,10bS)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinolin-9-yl]spiro[1,2-dihydroindene-3,4'-piperidine]?
The InChIKey is LOCKZSCOSDQUIK-FPMFRTRJSA-N. The full InChI is InChI=1S/C26H32N2/c1-2-4-24-19(3-1)9-11-26(24)12-14-28-17-25(26)20-7-5-18-6-8-21-16-27-13-10-22(21)23(18)15-20/h1-5,7,15,21-22,25,27-28H,6,8-14,16-17H2/t21-,22-,25?,26?/m0/s1.
What are the key properties of 3'-[(4aR,10bS)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinolin-9-yl]spiro[1,2-dihydroindene-3,4'-piperidine]?
3'-[(4aR,10bS)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinolin-9-yl]spiro[1,2-dihydroindene-3,4'-piperidine] has a molecular weight of 372.56 g/mol, XLogP of 4.29, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[(4aR,10bS)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinolin-9-yl]spiro[1,2-dihydroindene-3,4'-piperidine] is sourced from PubChem (CID 134413186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).