(3S,3'S)-1'-benzyl-3'-phenylmethoxyspiro[2,4-dihydroisoquinoline-3,4'-piperidine]-1-one

C27H28N2O2 — CID 156793456

IUPAC(3S,3'S)-1'-benzyl-3'-phenylmethoxyspiro[2,4-dihydroisoquinoline-3,4'-piperidine]-1-one
SMILESO=C1N[C@]2(CCN(Cc3ccccc3)C[C@@H]2OCc2ccccc2)Cc2ccccc21
InChIInChI=1S/C27H28N2O2/c30-26-24-14-8-7-13-23(24)17-27(28-26)15-16-29(18-21-9-3-1-4-10-21)19-25(27)31-20-22-11-5-2-6-12-22/h1-14,25H,15-20H2,(H,28,30)/t25-,27+/m0/s1
InChIKeyGZKRMSBCIYBBGV-AHKZPQOWSA-N
MW412.53 g/mol
LogP4.20
Rot. Bonds5

About (3S,3'S)-1'-benzyl-3'-phenylmethoxyspiro[2,4-dihydroisoquinoline-3,4'-piperidine]-1-one

(3S,3'S)-1'-benzyl-3'-phenylmethoxyspiro[2,4-dihydroisoquinoline-3,4'-piperidine]-1-one (PubChem CID 156793456) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is (3S,3'S)-1'-benzyl-3'-phenylmethoxyspiro[2,4-dihydroisoquinoline-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name(3S,3'S)-1'-benzyl-3'-phenylmethoxyspiro[2,4-dihydroisoquinoline-3,4'-piperidine]-1-one
PubChem CID156793456
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name(3S,3'S)-1'-benzyl-3'-phenylmethoxyspiro[2,4-dihydroisoquinoline-3,4'-piperidine]-1-one
SMILESO=C1N[C@]2(CCN(Cc3ccccc3)C[C@@H]2OCc2ccccc2)Cc2ccccc21
InChIInChI=1S/C27H28N2O2/c30-26-24-14-8-7-13-23(24)17-27(28-26)15-16-29(18-21-9-3-1-4-10-21)19-25(27)31-20-22-11-5-2-6-12-22/h1-14,25H,15-20H2,(H,28,30)/t25-,27+/m0/s1
InChIKeyGZKRMSBCIYBBGV-AHKZPQOWSA-N
XLogP4.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1'-benzylspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 92574801
1'-benzylspiro[3H-indene-2,4'-piperidine]-1-one
CID 10613541
(3S,4'R)-1'-benzyl-4'-(hydroxymethyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 92574946
1-benzyl-3-phenylmethoxypiperidin-4-one
CID 15096753
(3S,3'R)-1'-[(3,4-dimethoxyphenyl)methyl]-N,N-dimethyl-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide
CID 95797164
2-[(1-benzylpiperidin-4-yl)methyl]-2-fluoro-3H-inden-1-one
CID 10149941
1-benzyl-4-phenylmethoxypiperidine
CID 15892976
(NZ)-N-(1'-benzylspiro[3H-indene-2,4'-piperidine]-1-ylidene)hydroxylamine
CID 135369336
1-benzyl-4-phenylmethoxypiperidine;hydrochloride
CID 18919828
(3S,3'R)-1'-benzyl-1-oxo-N-[[(3S)-piperidin-3-yl]methyl]spiro[4,5-dihydro-2H-2-benzazepine-3,4'-pyrrolidine]-3'-carboxamide
CID 95797126
(3S,3'R)-N-tert-butyl-1'-[(4-methoxy-3-methylphenyl)methyl]-1-oxospiro[2,4-dihydroisoquinoline-3,4'-pyrrolidine]-3'-carboxamide
CID 95797232
(2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,3'-piperidine]-4-one
CID 95799880

Frequently Asked Questions

What is the IUPAC name of (3S,3'S)-1'-benzyl-3'-phenylmethoxyspiro[2,4-dihydroisoquinoline-3,4'-piperidine]-1-one?
The IUPAC name of (3S,3'S)-1'-benzyl-3'-phenylmethoxyspiro[2,4-dihydroisoquinoline-3,4'-piperidine]-1-one (CID 156793456) is (3S,3'S)-1'-benzyl-3'-phenylmethoxyspiro[2,4-dihydroisoquinoline-3,4'-piperidine]-1-one.
What is the SMILES notation for (3S,3'S)-1'-benzyl-3'-phenylmethoxyspiro[2,4-dihydroisoquinoline-3,4'-piperidine]-1-one?
The canonical SMILES for (3S,3'S)-1'-benzyl-3'-phenylmethoxyspiro[2,4-dihydroisoquinoline-3,4'-piperidine]-1-one is O=C1N[C@]2(CCN(Cc3ccccc3)C[C@@H]2OCc2ccccc2)Cc2ccccc21.
What is the InChIKey of (3S,3'S)-1'-benzyl-3'-phenylmethoxyspiro[2,4-dihydroisoquinoline-3,4'-piperidine]-1-one?
The InChIKey is GZKRMSBCIYBBGV-AHKZPQOWSA-N. The full InChI is InChI=1S/C27H28N2O2/c30-26-24-14-8-7-13-23(24)17-27(28-26)15-16-29(18-21-9-3-1-4-10-21)19-25(27)31-20-22-11-5-2-6-12-22/h1-14,25H,15-20H2,(H,28,30)/t25-,27+/m0/s1.
What are the key properties of (3S,3'S)-1'-benzyl-3'-phenylmethoxyspiro[2,4-dihydroisoquinoline-3,4'-piperidine]-1-one?
(3S,3'S)-1'-benzyl-3'-phenylmethoxyspiro[2,4-dihydroisoquinoline-3,4'-piperidine]-1-one has a molecular weight of 412.53 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S)-1'-benzyl-3'-phenylmethoxyspiro[2,4-dihydroisoquinoline-3,4'-piperidine]-1-one is sourced from PubChem (CID 156793456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).