(3R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-naphthalen-1-yl-3-pyrrol-1-ylpropan-1-one

C26H30N2O2 — CID 125123969

IUPAC(3R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-naphthalen-1-yl-3-pyrrol-1-ylpropan-1-one
SMILESO=C(C[C@H](c1cccc2ccccc12)n1cccc1)N1CC[C@@]2(O)CCCC[C@H]2C1
InChIInChI=1S/C26H30N2O2/c29-25(28-17-14-26(30)13-4-3-10-21(26)19-28)18-24(27-15-5-6-16-27)23-12-7-9-20-8-1-2-11-22(20)23/h1-2,5-9,11-12,15-16,21,24,30H,3-4,10,13-14,17-19H2/t21-,24+,26-/m0/s1
InChIKeyQOWFWBDEKGRBJK-NZJKTDFXSA-N
MW402.54 g/mol
LogP4.77
Rot. Bonds4

About (3R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-naphthalen-1-yl-3-pyrrol-1-ylpropan-1-one

(3R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-naphthalen-1-yl-3-pyrrol-1-ylpropan-1-one (PubChem CID 125123969) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is (3R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-naphthalen-1-yl-3-pyrrol-1-ylpropan-1-one.

Molecular Properties

Compound Name(3R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-naphthalen-1-yl-3-pyrrol-1-ylpropan-1-one
PubChem CID125123969
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name(3R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-naphthalen-1-yl-3-pyrrol-1-ylpropan-1-one
SMILESO=C(C[C@H](c1cccc2ccccc12)n1cccc1)N1CC[C@@]2(O)CCCC[C@H]2C1
InChIInChI=1S/C26H30N2O2/c29-25(28-17-14-26(30)13-4-3-10-21(26)19-28)18-24(27-15-5-6-16-27)23-12-7-9-20-8-1-2-11-22(20)23/h1-2,5-9,11-12,15-16,21,24,30H,3-4,10,13-14,17-19H2/t21-,24+,26-/m0/s1
InChIKeyQOWFWBDEKGRBJK-NZJKTDFXSA-N
XLogP4.77
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-naphthalen-1-yl-3-pyrrol-1-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-naphthalen-1-yl-3-pyrrol-1-ylpropan-1-one?
The IUPAC name of (3R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-naphthalen-1-yl-3-pyrrol-1-ylpropan-1-one (CID 125123969) is (3R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-naphthalen-1-yl-3-pyrrol-1-ylpropan-1-one.
What is the SMILES notation for (3R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-naphthalen-1-yl-3-pyrrol-1-ylpropan-1-one?
The canonical SMILES for (3R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-naphthalen-1-yl-3-pyrrol-1-ylpropan-1-one is O=C(C[C@H](c1cccc2ccccc12)n1cccc1)N1CC[C@@]2(O)CCCC[C@H]2C1.
What is the InChIKey of (3R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-naphthalen-1-yl-3-pyrrol-1-ylpropan-1-one?
The InChIKey is QOWFWBDEKGRBJK-NZJKTDFXSA-N. The full InChI is InChI=1S/C26H30N2O2/c29-25(28-17-14-26(30)13-4-3-10-21(26)19-28)18-24(27-15-5-6-16-27)23-12-7-9-20-8-1-2-11-22(20)23/h1-2,5-9,11-12,15-16,21,24,30H,3-4,10,13-14,17-19H2/t21-,24+,26-/m0/s1.
What are the key properties of (3R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-naphthalen-1-yl-3-pyrrol-1-ylpropan-1-one?
(3R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-naphthalen-1-yl-3-pyrrol-1-ylpropan-1-one has a molecular weight of 402.54 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-naphthalen-1-yl-3-pyrrol-1-ylpropan-1-one is sourced from PubChem (CID 125123969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).