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

C28H39ClN4O3S+2 — CID 58549654

IUPACmethyl (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
SMILESCCC(CC)[C@@H]1C[C@H](c2ccccc2)CCN1C(=O)[C@@H]1C[NH2+]C[C@]12CN(C(=O)OC)Cc1[nH+]c(Cl)sc12
InChIInChI=1S/C28H37ClN4O3S/c1-4-18(5-2)23-13-20(19-9-7-6-8-10-19)11-12-33(23)25(34)21-14-30-16-28(21)17-32(27(35)36-3)15-22-24(28)37-26(29)31-22/h6-10,18,20-21,23,30H,4-5,11-17H2,1-3H3/p+2/t20-,21+,23+,28+/m1/s1
InChIKeyDZHHPDUHORVJOD-OARGXFLPSA-P
MW547.17 g/mol
LogP3.44
Rot. Bonds5

About 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

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 (PubChem CID 58549654) has the molecular formula C28H39ClN4O3S+2 and a molecular weight of 547.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID58549654
Molecular FormulaC28H39ClN4O3S+2
Molecular Weight547.17 g/mol
Exact Mass546.24
IUPAC Namemethyl (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
SMILESCCC(CC)[C@@H]1C[C@H](c2ccccc2)CCN1C(=O)[C@@H]1C[NH2+]C[C@]12CN(C(=O)OC)Cc1[nH+]c(Cl)sc12
InChIInChI=1S/C28H37ClN4O3S/c1-4-18(5-2)23-13-20(19-9-7-6-8-10-19)11-12-33(23)25(34)21-14-30-16-28(21)17-32(27(35)36-3)15-22-24(28)37-26(29)31-22/h6-10,18,20-21,23,30H,4-5,11-17H2,1-3H3/p+2/t20-,21+,23+,28+/m1/s1
InChIKeyDZHHPDUHORVJOD-OARGXFLPSA-P
XLogP3.44
TPSA80.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.17
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

[(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
[(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
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,7S)-2-methylspiro[5,6-dihydro-4H-1,3-benzothiazol-3-ium-7,4'-pyrrolidin-1-ium]-3'-yl]methanone dichloride
CID 159999047
[(3'S,7S)-2-(methylamino)spiro[3,4,5,6-tetrahydro-2H-[1,3]thiazolo[4,5-c]pyridine-7,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone
CID 123515278
[(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
[(3'S,7S)-2-(methylamino)spiro[3,4,5,6-tetrahydro-2H-1,3-benzothiazole-7,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone
CID 123886829
(4'S,5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[6,7-dihydroquinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-one
CID 58549105
[4-methyl-4-[[(3-methylphenyl)methylamino]methyl]pyrrolidin-3-yl]-(2-pentan-3-yl-4-phenylpiperidin-1-yl)methanone
CID 90752911
[(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
[(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
[(3'S,5S)-6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone
CID 58549142

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)[C@@H]1C[C@H](c2ccccc2)CCN1C(=O)[C@@H]1C[NH2+]C[C@]12CN(C(=O)OC)Cc1[nH+]c(Cl)sc12.
What is the InChIKey of 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?
The InChIKey is DZHHPDUHORVJOD-OARGXFLPSA-P. The full InChI is InChI=1S/C28H37ClN4O3S/c1-4-18(5-2)23-13-20(19-9-7-6-8-10-19)11-12-33(23)25(34)21-14-30-16-28(21)17-32(27(35)36-3)15-22-24(28)37-26(29)31-22/h6-10,18,20-21,23,30H,4-5,11-17H2,1-3H3/p+2/t20-,21+,23+,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 547.17 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58549654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).