(2R)-N-benzyl-N-methyl-4-[(1S,2R)-1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl]-2-phenylbutan-1-amine

C30H36N2OS — CID 67639494

IUPAC(2R)-N-benzyl-N-methyl-4-[(1S,2R)-1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl]-2-phenylbutan-1-amine
SMILESCN(Cc1ccccc1)C[C@H](CC[C@H]1[S@@](=O)c2ccccc2C12CCNCC2)c1ccccc1
InChIInChI=1S/C30H36N2OS/c1-32(22-24-10-4-2-5-11-24)23-26(25-12-6-3-7-13-25)16-17-29-30(18-20-31-21-19-30)27-14-8-9-15-28(27)34(29)33/h2-15,26,29,31H,16-23H2,1H3/t26-,29+,34-/m0/s1
InChIKeyXMUMBBNVYSYPEO-SSADEFIASA-N
MW472.70 g/mol
LogP5.49
Rot. Bonds8

About (2R)-N-benzyl-N-methyl-4-[(1S,2R)-1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl]-2-phenylbutan-1-amine

(2R)-N-benzyl-N-methyl-4-[(1S,2R)-1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl]-2-phenylbutan-1-amine (PubChem CID 67639494) has the molecular formula C30H36N2OS and a molecular weight of 472.70 g/mol. Its IUPAC name is (2R)-N-benzyl-N-methyl-4-[(1S,2R)-1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl]-2-phenylbutan-1-amine.

Molecular Properties

Compound Name(2R)-N-benzyl-N-methyl-4-[(1S,2R)-1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl]-2-phenylbutan-1-amine
PubChem CID67639494
Molecular FormulaC30H36N2OS
Molecular Weight472.70 g/mol
Exact Mass472.25
IUPAC Name(2R)-N-benzyl-N-methyl-4-[(1S,2R)-1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl]-2-phenylbutan-1-amine
SMILESCN(Cc1ccccc1)C[C@H](CC[C@H]1[S@@](=O)c2ccccc2C12CCNCC2)c1ccccc1
InChIInChI=1S/C30H36N2OS/c1-32(22-24-10-4-2-5-11-24)23-26(25-12-6-3-7-13-25)16-17-29-30(18-20-31-21-19-30)27-14-8-9-15-28(27)34(29)33/h2-15,26,29,31H,16-23H2,1H3/t26-,29+,34-/m0/s1
InChIKeyXMUMBBNVYSYPEO-SSADEFIASA-N
XLogP5.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.70
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-N-benzyl-N-methyl-4-[(1S,2R)-1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl]-2-phenylbutan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-(3,4-dichlorophenyl)-N-[(4-fluoronaphthalen-1-yl)methyl]-N-methyl-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl)butan-1-amine
CID 57130838
N-[(2S)-2-(4-chlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide
CID 57109050
N-methyl-N-[(4-methylpiperidin-4-yl)methyl]-1-phenylmethanamine
CID 63122886
N-benzyl-N-methyl-2-piperidin-4-yloxyethanamine
CID 63903578
(1R)-2-[benzyl(methyl)amino]-1-(3-iodophenyl)ethanol
CID 92857425
(1S,2S)-1-[(4-fluorophenyl)methyl-methylamino]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
CID 133112951
N-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-N-methyl-1-phenylmethanesulfonamide
CID 135238485
2-[benzyl(methyl)amino]-1-(3-nitrophenyl)ethanol
CID 3116031
4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol
CID 22005903
(3R)-N-benzyl-N-methyl-3-phenylbutan-1-amine;hydrate
CID 66524871
3-[benzyl(methyl)amino]-1,1-diphenylpropan-2-ol
CID 12549048
[1-[3-[benzyl(methyl)amino]-2-phenylpropyl]piperidin-4-yl]urea
CID 126832937

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-N-methyl-4-[(1S,2R)-1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl]-2-phenylbutan-1-amine?
The IUPAC name of (2R)-N-benzyl-N-methyl-4-[(1S,2R)-1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl]-2-phenylbutan-1-amine (CID 67639494) is (2R)-N-benzyl-N-methyl-4-[(1S,2R)-1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl]-2-phenylbutan-1-amine.
What is the SMILES notation for (2R)-N-benzyl-N-methyl-4-[(1S,2R)-1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl]-2-phenylbutan-1-amine?
The canonical SMILES for (2R)-N-benzyl-N-methyl-4-[(1S,2R)-1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl]-2-phenylbutan-1-amine is CN(Cc1ccccc1)C[C@H](CC[C@H]1[S@@](=O)c2ccccc2C12CCNCC2)c1ccccc1.
What is the InChIKey of (2R)-N-benzyl-N-methyl-4-[(1S,2R)-1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl]-2-phenylbutan-1-amine?
The InChIKey is XMUMBBNVYSYPEO-SSADEFIASA-N. The full InChI is InChI=1S/C30H36N2OS/c1-32(22-24-10-4-2-5-11-24)23-26(25-12-6-3-7-13-25)16-17-29-30(18-20-31-21-19-30)27-14-8-9-15-28(27)34(29)33/h2-15,26,29,31H,16-23H2,1H3/t26-,29+,34-/m0/s1.
What are the key properties of (2R)-N-benzyl-N-methyl-4-[(1S,2R)-1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl]-2-phenylbutan-1-amine?
(2R)-N-benzyl-N-methyl-4-[(1S,2R)-1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl]-2-phenylbutan-1-amine has a molecular weight of 472.70 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-N-methyl-4-[(1S,2R)-1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl]-2-phenylbutan-1-amine is sourced from PubChem (CID 67639494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).