[(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,4S)-8-methylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone

C31H37N3O+2 — CID 58548976

IUPAC[(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,4S)-8-methylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
SMILESCc1cccc2c1C[NH2+]C[C@]21C[NH2+]C[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C31H35N3O/c1-22-9-8-14-27-26(22)18-32-20-31(27)21-33-19-28(31)30(35)34-16-15-25(23-10-4-2-5-11-23)17-29(34)24-12-6-3-7-13-24/h2-14,25,28-29,32-33H,15-21H2,1H3/p+2/t25-,28+,29+,31+/m1/s1
InChIKeyZOBCRCALOHVHST-GXHWELABSA-P
MW467.66 g/mol
LogP2.65
Rot. Bonds3

About [(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,4S)-8-methylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone

[(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,4S)-8-methylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone (PubChem CID 58548976) has the molecular formula C31H37N3O+2 and a molecular weight of 467.66 g/mol. Its IUPAC name is [(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,4S)-8-methylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone.

Molecular Properties

Compound Name[(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,4S)-8-methylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
PubChem CID58548976
Molecular FormulaC31H37N3O+2
Molecular Weight467.66 g/mol
Exact Mass467.29
IUPAC Name[(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,4S)-8-methylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
SMILESCc1cccc2c1C[NH2+]C[C@]21C[NH2+]C[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C31H35N3O/c1-22-9-8-14-27-26(22)18-32-20-31(27)21-33-19-28(31)30(35)34-16-15-25(23-10-4-2-5-11-23)17-29(34)24-12-6-3-7-13-24/h2-14,25,28-29,32-33H,15-21H2,1H3/p+2/t25-,28+,29+,31+/m1/s1
InChIKeyZOBCRCALOHVHST-GXHWELABSA-P
XLogP2.65
TPSA53.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.66
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze [(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,4S)-8-methylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone with MolForge

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Related Compounds

[(3'S,4S)-8-bromospiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone dichloride
CID 162024152
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549394
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4S)-8-methoxyspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549349
[(3'S,4R)-8-methylspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone chloride
CID 160662714
(2-cyclohexyl-4-phenylpiperidin-1-yl)-(8-methylspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl)methanone
CID 76819458
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-(2,2,2-trifluoroethoxy)spiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549133
[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone chloride
CID 160854106
[(3'S,4R)-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone chloride
CID 162244661
[(4'S,5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-naphthalene-5,3'-pyrrolidin-1-ium]-1-yl]methyl-methylazanium
CID 58549076
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(5R)-9-methoxyspiro[3,4-dihydro-1H-2-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549485
[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-(2-methyl-4-phenylpiperidin-1-yl)methanone chloride
CID 161349417
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,8S)-2-methylspiro[1,5,6,7-tetrahydroimidazo[1,2-a]pyridin-4-ium-8,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549483

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,4S)-8-methylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone?
The IUPAC name of [(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,4S)-8-methylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone (CID 58548976) is [(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,4S)-8-methylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone.
What is the SMILES notation for [(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,4S)-8-methylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone?
The canonical SMILES for [(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,4S)-8-methylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone is Cc1cccc2c1C[NH2+]C[C@]21C[NH2+]C[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1c1ccccc1.
What is the InChIKey of [(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,4S)-8-methylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone?
The InChIKey is ZOBCRCALOHVHST-GXHWELABSA-P. The full InChI is InChI=1S/C31H35N3O/c1-22-9-8-14-27-26(22)18-32-20-31(27)21-33-19-28(31)30(35)34-16-15-25(23-10-4-2-5-11-23)17-29(34)24-12-6-3-7-13-24/h2-14,25,28-29,32-33H,15-21H2,1H3/p+2/t25-,28+,29+,31+/m1/s1.
What are the key properties of [(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,4S)-8-methylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone?
[(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,4S)-8-methylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone has a molecular weight of 467.66 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2,4-diphenylpiperidin-1-yl]-[(3'S,4S)-8-methylspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone is sourced from PubChem (CID 58548976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).