[(3R,4R,4aR,8aS)-1-benzyl-4-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-3-yl]-phenylmethanone

C29H32NO+ — CID 11901360

IUPAC[(3R,4R,4aR,8aS)-1-benzyl-4-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1C[NH+](Cc2ccccc2)[C@H]2CCCC[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C29H31NO/c31-29(24-16-8-3-9-17-24)26-21-30(20-22-12-4-1-5-13-22)27-19-11-10-18-25(27)28(26)23-14-6-2-7-15-23/h1-9,12-17,25-28H,10-11,18-21H2/p+1/t25-,26-,27-,28+/m0/s1
InChIKeyYYSUQPONLFVCFZ-LAJGZZDBSA-O
MW410.58 g/mol
LogP4.93
Rot. Bonds5

About [(3R,4R,4aR,8aS)-1-benzyl-4-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-3-yl]-phenylmethanone

[(3R,4R,4aR,8aS)-1-benzyl-4-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-3-yl]-phenylmethanone (PubChem CID 11901360) has the molecular formula C29H32NO+ and a molecular weight of 410.58 g/mol. Its IUPAC name is [(3R,4R,4aR,8aS)-1-benzyl-4-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R,4R,4aR,8aS)-1-benzyl-4-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-3-yl]-phenylmethanone
PubChem CID11901360
Molecular FormulaC29H32NO+
Molecular Weight410.58 g/mol
Exact Mass410.25
IUPAC Name[(3R,4R,4aR,8aS)-1-benzyl-4-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1C[NH+](Cc2ccccc2)[C@H]2CCCC[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C29H31NO/c31-29(24-16-8-3-9-17-24)26-21-30(20-22-12-4-1-5-13-22)27-19-11-10-18-25(27)28(26)23-14-6-2-7-15-23/h1-9,12-17,25-28H,10-11,18-21H2/p+1/t25-,26-,27-,28+/m0/s1
InChIKeyYYSUQPONLFVCFZ-LAJGZZDBSA-O
XLogP4.93
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze [(3R,4R,4aR,8aS)-1-benzyl-4-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-3-yl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,4aR,8aS)-1-benzyl-4-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-3-yl]-phenylmethanone?
The IUPAC name of [(3R,4R,4aR,8aS)-1-benzyl-4-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-3-yl]-phenylmethanone (CID 11901360) is [(3R,4R,4aR,8aS)-1-benzyl-4-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-3-yl]-phenylmethanone.
What is the SMILES notation for [(3R,4R,4aR,8aS)-1-benzyl-4-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-3-yl]-phenylmethanone?
The canonical SMILES for [(3R,4R,4aR,8aS)-1-benzyl-4-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-3-yl]-phenylmethanone is O=C(c1ccccc1)[C@H]1C[NH+](Cc2ccccc2)[C@H]2CCCC[C@@H]2[C@H]1c1ccccc1.
What is the InChIKey of [(3R,4R,4aR,8aS)-1-benzyl-4-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-3-yl]-phenylmethanone?
The InChIKey is YYSUQPONLFVCFZ-LAJGZZDBSA-O. The full InChI is InChI=1S/C29H31NO/c31-29(24-16-8-3-9-17-24)26-21-30(20-22-12-4-1-5-13-22)27-19-11-10-18-25(27)28(26)23-14-6-2-7-15-23/h1-9,12-17,25-28H,10-11,18-21H2/p+1/t25-,26-,27-,28+/m0/s1.
What are the key properties of [(3R,4R,4aR,8aS)-1-benzyl-4-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-3-yl]-phenylmethanone?
[(3R,4R,4aR,8aS)-1-benzyl-4-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-3-yl]-phenylmethanone has a molecular weight of 410.58 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,4aR,8aS)-1-benzyl-4-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-3-yl]-phenylmethanone is sourced from PubChem (CID 11901360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).