[(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,8S)-2-phenylspiro[6,7-dihydro-5H-quinoline-8,4'-pyrrolidine]-3'-yl]methanone

C36H37N3O — CID 58549032

IUPAC[(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,8S)-2-phenylspiro[6,7-dihydro-5H-quinoline-8,4'-pyrrolidine]-3'-yl]methanone
SMILESO=C([C@@H]1CNC[C@]12CCCc1ccc(-c3ccccc3)nc12)N1CC[C@@H](c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C36H37N3O/c40-35(39-22-20-30(26-11-4-1-5-12-26)23-33(39)28-15-8-3-9-16-28)31-24-37-25-36(31)21-10-17-29-18-19-32(38-34(29)36)27-13-6-2-7-14-27/h1-9,11-16,18-19,30-31,33,37H,10,17,20-25H2/t30-,31+,33+,36-/m1/s1
InChIKeyMJNBEHAJWDGXAT-OPJRRXFGSA-N
MW527.71 g/mol
LogP6.69
Rot. Bonds4

About [(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,8S)-2-phenylspiro[6,7-dihydro-5H-quinoline-8,4'-pyrrolidine]-3'-yl]methanone

[(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,8S)-2-phenylspiro[6,7-dihydro-5H-quinoline-8,4'-pyrrolidine]-3'-yl]methanone (PubChem CID 58549032) has the molecular formula C36H37N3O and a molecular weight of 527.71 g/mol. Its IUPAC name is [(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,8S)-2-phenylspiro[6,7-dihydro-5H-quinoline-8,4'-pyrrolidine]-3'-yl]methanone.

Molecular Properties

Compound Name[(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,8S)-2-phenylspiro[6,7-dihydro-5H-quinoline-8,4'-pyrrolidine]-3'-yl]methanone
PubChem CID58549032
Molecular FormulaC36H37N3O
Molecular Weight527.71 g/mol
Exact Mass527.29
IUPAC Name[(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,8S)-2-phenylspiro[6,7-dihydro-5H-quinoline-8,4'-pyrrolidine]-3'-yl]methanone
SMILESO=C([C@@H]1CNC[C@]12CCCc1ccc(-c3ccccc3)nc12)N1CC[C@@H](c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C36H37N3O/c40-35(39-22-20-30(26-11-4-1-5-12-26)23-33(39)28-15-8-3-9-16-28)31-24-37-25-36(31)21-10-17-29-18-19-32(38-34(29)36)27-13-6-2-7-14-27/h1-9,11-16,18-19,30-31,33,37H,10,17,20-25H2/t30-,31+,33+,36-/m1/s1
InChIKeyMJNBEHAJWDGXAT-OPJRRXFGSA-N
XLogP6.69
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,8S)-2-phenylspiro[6,7-dihydro-5H-quinoline-8,4'-pyrrolidine]-3'-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,8S)-2-phenylspiro[6,7-dihydro-5H-quinoline-8,4'-pyrrolidine]-3'-yl]methanone?
The IUPAC name of [(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,8S)-2-phenylspiro[6,7-dihydro-5H-quinoline-8,4'-pyrrolidine]-3'-yl]methanone (CID 58549032) is [(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,8S)-2-phenylspiro[6,7-dihydro-5H-quinoline-8,4'-pyrrolidine]-3'-yl]methanone.
What is the SMILES notation for [(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,8S)-2-phenylspiro[6,7-dihydro-5H-quinoline-8,4'-pyrrolidine]-3'-yl]methanone?
The canonical SMILES for [(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,8S)-2-phenylspiro[6,7-dihydro-5H-quinoline-8,4'-pyrrolidine]-3'-yl]methanone is O=C([C@@H]1CNC[C@]12CCCc1ccc(-c3ccccc3)nc12)N1CC[C@@H](c2ccccc2)C[C@H]1c1ccccc1.
What is the InChIKey of [(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,8S)-2-phenylspiro[6,7-dihydro-5H-quinoline-8,4'-pyrrolidine]-3'-yl]methanone?
The InChIKey is MJNBEHAJWDGXAT-OPJRRXFGSA-N. The full InChI is InChI=1S/C36H37N3O/c40-35(39-22-20-30(26-11-4-1-5-12-26)23-33(39)28-15-8-3-9-16-28)31-24-37-25-36(31)21-10-17-29-18-19-32(38-34(29)36)27-13-6-2-7-14-27/h1-9,11-16,18-19,30-31,33,37H,10,17,20-25H2/t30-,31+,33+,36-/m1/s1.
What are the key properties of [(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,8S)-2-phenylspiro[6,7-dihydro-5H-quinoline-8,4'-pyrrolidine]-3'-yl]methanone?
[(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,8S)-2-phenylspiro[6,7-dihydro-5H-quinoline-8,4'-pyrrolidine]-3'-yl]methanone has a molecular weight of 527.71 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,8S)-2-phenylspiro[6,7-dihydro-5H-quinoline-8,4'-pyrrolidine]-3'-yl]methanone is sourced from PubChem (CID 58549032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).