[(3S,4R,4aR,8aS)-1-benzyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-3-yl]-phenylmethanone

C29H31NO — CID 11901363

IUPAC[(3S,4R,4aR,8aS)-1-benzyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1CN(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/t25-,26+,27-,28+/m0/s1
InChIKeyYYSUQPONLFVCFZ-ZVBOOHQUSA-N
MW409.57 g/mol
LogP6.34
Rot. Bonds5

About [(3S,4R,4aR,8aS)-1-benzyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-3-yl]-phenylmethanone

[(3S,4R,4aR,8aS)-1-benzyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-3-yl]-phenylmethanone (PubChem CID 11901363) has the molecular formula C29H31NO and a molecular weight of 409.57 g/mol. Its IUPAC name is [(3S,4R,4aR,8aS)-1-benzyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S,4R,4aR,8aS)-1-benzyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-3-yl]-phenylmethanone
PubChem CID11901363
Molecular FormulaC29H31NO
Molecular Weight409.57 g/mol
Exact Mass409.24
IUPAC Name[(3S,4R,4aR,8aS)-1-benzyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1CN(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/t25-,26+,27-,28+/m0/s1
InChIKeyYYSUQPONLFVCFZ-ZVBOOHQUSA-N
XLogP6.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,4aR,8aS)-1-benzyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-3-yl]-phenylmethanone?
The IUPAC name of [(3S,4R,4aR,8aS)-1-benzyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-3-yl]-phenylmethanone (CID 11901363) is [(3S,4R,4aR,8aS)-1-benzyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-3-yl]-phenylmethanone.
What is the SMILES notation for [(3S,4R,4aR,8aS)-1-benzyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-3-yl]-phenylmethanone?
The canonical SMILES for [(3S,4R,4aR,8aS)-1-benzyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-3-yl]-phenylmethanone is O=C(c1ccccc1)[C@@H]1CN(Cc2ccccc2)[C@H]2CCCC[C@@H]2[C@H]1c1ccccc1.
What is the InChIKey of [(3S,4R,4aR,8aS)-1-benzyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-3-yl]-phenylmethanone?
The InChIKey is YYSUQPONLFVCFZ-ZVBOOHQUSA-N. 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/t25-,26+,27-,28+/m0/s1.
What are the key properties of [(3S,4R,4aR,8aS)-1-benzyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-3-yl]-phenylmethanone?
[(3S,4R,4aR,8aS)-1-benzyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-3-yl]-phenylmethanone has a molecular weight of 409.57 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,4aR,8aS)-1-benzyl-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-3-yl]-phenylmethanone is sourced from PubChem (CID 11901363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).