[(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

C33H43ClN2O3 — CID 162036856

IUPAC[(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
SMILESO=C([C@@H]1C[NH2+]C[C@]12CCOc1c(OC3CC3)cccc12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1.[Cl-]
InChIInChI=1S/C33H42N2O3.ClH/c36-32(35-18-16-25(23-8-3-1-4-9-23)20-29(35)24-10-5-2-6-11-24)28-21-34-22-33(28)17-19-37-31-27(33)12-7-13-30(31)38-26-14-15-26;/h1,3-4,7-9,12-13,24-26,28-29,34H,2,5-6,10-11,14-22H2;1H/t25-,28+,29+,33+;/m1./s1
InChIKeyRPBVIZVNDMDKNU-MDBJQMKOSA-N
MW551.17 g/mol
LogP1.80
Rot. Bonds5

About [(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

[(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 (PubChem CID 162036856) has the molecular formula C33H43ClN2O3 and a molecular weight of 551.17 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162036856
Molecular FormulaC33H43ClN2O3
Molecular Weight551.17 g/mol
Exact Mass550.30
IUPAC Name[(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
SMILESO=C([C@@H]1C[NH2+]C[C@]12CCOc1c(OC3CC3)cccc12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1.[Cl-]
InChIInChI=1S/C33H42N2O3.ClH/c36-32(35-18-16-25(23-8-3-1-4-9-23)20-29(35)24-10-5-2-6-11-24)28-21-34-22-33(28)17-19-37-31-27(33)12-7-13-30(31)38-26-14-15-26;/h1,3-4,7-9,12-13,24-26,28-29,34H,2,5-6,10-11,14-22H2;1H/t25-,28+,29+,33+;/m1./s1
InChIKeyRPBVIZVNDMDKNU-MDBJQMKOSA-N
XLogP1.80
TPSA55.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.17
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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]-[(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,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
[(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
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4R)-8-cyclopropylspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
CID 58549420
[(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
[(4R)-8-bromospiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone
CID 58549186
(2-cyclopropyl-4-phenylpiperidin-1-yl)-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
CID 58548948
[(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]-[(3'S,5R)-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549218

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C([C@@H]1C[NH2+]C[C@]12CCOc1c(OC3CC3)cccc12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1.[Cl-].
What is the InChIKey of [(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?
The InChIKey is RPBVIZVNDMDKNU-MDBJQMKOSA-N. The full InChI is InChI=1S/C33H42N2O3.ClH/c36-32(35-18-16-25(23-8-3-1-4-9-23)20-29(35)24-10-5-2-6-11-24)28-21-34-22-33(28)17-19-37-31-27(33)12-7-13-30(31)38-26-14-15-26;/h1,3-4,7-9,12-13,24-26,28-29,34H,2,5-6,10-11,14-22H2;1H/t25-,28+,29+,33+;/m1./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 551.17 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162036856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).