[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-(2-methyl-4-phenylpiperidin-1-yl)methanone chloride

C26H33ClN2O3 — CID 161349417

IUPAC[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-(2-methyl-4-phenylpiperidin-1-yl)methanone chloride
SMILESCOc1cccc2c1OCC[C@]21C[NH2+]C[C@H]1C(=O)N1CCC(c2ccccc2)CC1C.[Cl-]
InChIInChI=1S/C26H32N2O3.ClH/c1-18-15-20(19-7-4-3-5-8-19)11-13-28(18)25(29)22-16-27-17-26(22)12-14-31-24-21(26)9-6-10-23(24)30-2;/h3-10,18,20,22,27H,11-17H2,1-2H3;1H/t18?,20?,22-,26-;/m0./s1
InChIKeyWKKRUBZUFZNCSD-UKBJDFANSA-N
MW457.01 g/mol
LogP-0.29
Rot. Bonds3

About [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-(2-methyl-4-phenylpiperidin-1-yl)methanone chloride

[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-(2-methyl-4-phenylpiperidin-1-yl)methanone chloride (PubChem CID 161349417) has the molecular formula C26H33ClN2O3 and a molecular weight of 457.01 g/mol. Its IUPAC name is [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-(2-methyl-4-phenylpiperidin-1-yl)methanone chloride.

Molecular Properties

Compound Name[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-(2-methyl-4-phenylpiperidin-1-yl)methanone chloride
PubChem CID161349417
Molecular FormulaC26H33ClN2O3
Molecular Weight457.01 g/mol
Exact Mass456.22
IUPAC Name[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-(2-methyl-4-phenylpiperidin-1-yl)methanone chloride
SMILESCOc1cccc2c1OCC[C@]21C[NH2+]C[C@H]1C(=O)N1CCC(c2ccccc2)CC1C.[Cl-]
InChIInChI=1S/C26H32N2O3.ClH/c1-18-15-20(19-7-4-3-5-8-19)11-13-28(18)25(29)22-16-27-17-26(22)12-14-31-24-21(26)9-6-10-23(24)30-2;/h3-10,18,20,22,27H,11-17H2,1-2H3;1H/t18?,20?,22-,26-;/m0./s1
InChIKeyWKKRUBZUFZNCSD-UKBJDFANSA-N
XLogP-0.29
TPSA55.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.01
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-cyclopropyloxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone chloride
CID 162036856
[(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
[2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone chloride
CID 46892066
[(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
(2-cyclopropyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
CID 58548948
[2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
CID 46892067
(2-ethyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
CID 46892840
[(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
[(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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-(2-methyl-4-phenylpiperidin-1-yl)methanone chloride?
The IUPAC name of [(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) is [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-(2-methyl-4-phenylpiperidin-1-yl)methanone chloride.
What is the SMILES notation for [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-(2-methyl-4-phenylpiperidin-1-yl)methanone chloride?
The canonical SMILES for [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-(2-methyl-4-phenylpiperidin-1-yl)methanone chloride is COc1cccc2c1OCC[C@]21C[NH2+]C[C@H]1C(=O)N1CCC(c2ccccc2)CC1C.[Cl-].
What is the InChIKey of [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-(2-methyl-4-phenylpiperidin-1-yl)methanone chloride?
The InChIKey is WKKRUBZUFZNCSD-UKBJDFANSA-N. The full InChI is InChI=1S/C26H32N2O3.ClH/c1-18-15-20(19-7-4-3-5-8-19)11-13-28(18)25(29)22-16-27-17-26(22)12-14-31-24-21(26)9-6-10-23(24)30-2;/h3-10,18,20,22,27H,11-17H2,1-2H3;1H/t18?,20?,22-,26-;/m0./s1.
What are the key properties of [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-(2-methyl-4-phenylpiperidin-1-yl)methanone chloride?
[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-(2-methyl-4-phenylpiperidin-1-yl)methanone chloride has a molecular weight of 457.01 g/mol, XLogP of -0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]-(2-methyl-4-phenylpiperidin-1-yl)methanone chloride is sourced from PubChem (CID 161349417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).