[(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

C30H41ClN2O2 — CID 160662714

IUPAC[(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
SMILESCCC(CC)[C@@H]1C[C@H](c2ccccc2)CCN1C(=O)[C@@H]1C[NH2+]C[C@]12CCOc1c(C)cccc12.[Cl-]
InChIInChI=1S/C30H40N2O2.ClH/c1-4-22(5-2)27-18-24(23-11-7-6-8-12-23)14-16-32(27)29(33)26-19-31-20-30(26)15-17-34-28-21(3)10-9-13-25(28)30;/h6-13,22,24,26-27,31H,4-5,14-20H2,1-3H3;1H/t24-,26+,27+,30+;/m1./s1
InChIKeyRHLHNRSWGWSXPH-KWRPDSTISA-N
MW497.12 g/mol
LogP1.42
Rot. Bonds5

About [(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

[(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 (PubChem CID 160662714) has the molecular formula C30H41ClN2O2 and a molecular weight of 497.12 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID160662714
Molecular FormulaC30H41ClN2O2
Molecular Weight497.12 g/mol
Exact Mass496.29
IUPAC Name[(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
SMILESCCC(CC)[C@@H]1C[C@H](c2ccccc2)CCN1C(=O)[C@@H]1C[NH2+]C[C@]12CCOc1c(C)cccc12.[Cl-]
InChIInChI=1S/C30H40N2O2.ClH/c1-4-22(5-2)27-18-24(23-11-7-6-8-12-23)14-16-32(27)29(33)26-19-31-20-30(26)15-17-34-28-21(3)10-9-13-25(28)30;/h6-13,22,24,26-27,31H,4-5,14-20H2,1-3H3;1H/t24-,26+,27+,30+;/m1./s1
InChIKeyRHLHNRSWGWSXPH-KWRPDSTISA-N
XLogP1.42
TPSA46.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.12
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(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 with MolForge

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Related Compounds

(2-cyclohexyl-4-phenylpiperidin-1-yl)-(8-methylspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl)methanone
CID 76819458
[(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
[(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,4R)-8-cyclopropyloxyspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl]methanone chloride
CID 162036856
[(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
[(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-4-(2-fluorophenyl)-2-pentan-3-ylpiperidin-1-yl]methanone
CID 58549706
methyl (4'S,7S)-2-chloro-4'-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidine-1-carbonyl]spiro[4,6-dihydro-[1,3]thiazolo[4,5-c]pyridin-3-ium-7,3'-pyrrolidin-1-ium]-5-carboxylate
CID 58549654
[(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,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
[(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-(3,3-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,6R)-spiro[3,7,8,9-tetrahydro-2H-benzo[g][1]benzofuran-6,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549380

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(CC)[C@@H]1C[C@H](c2ccccc2)CCN1C(=O)[C@@H]1C[NH2+]C[C@]12CCOc1c(C)cccc12.[Cl-].
What is the InChIKey of [(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?
The InChIKey is RHLHNRSWGWSXPH-KWRPDSTISA-N. The full InChI is InChI=1S/C30H40N2O2.ClH/c1-4-22(5-2)27-18-24(23-11-7-6-8-12-23)14-16-32(27)29(33)26-19-31-20-30(26)15-17-34-28-21(3)10-9-13-25(28)30;/h6-13,22,24,26-27,31H,4-5,14-20H2,1-3H3;1H/t24-,26+,27+,30+;/m1./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 497.12 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 160662714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).