[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-[(2R,4S)-2-phenyl-4-pyridin-1-ium-2-ylpiperidin-1-yl]methanone

C27H29BrN3O+ — CID 59563637

IUPAC[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-[(2R,4S)-2-phenyl-4-pyridin-1-ium-2-ylpiperidin-1-yl]methanone
SMILESO=C([C@@H]1CNC[C@H]1c1ccccc1Br)N1CC[C@H](c2cccc[nH+]2)C[C@@H]1c1ccccc1
InChIInChI=1S/C27H28BrN3O/c28-24-11-5-4-10-21(24)22-17-29-18-23(22)27(32)31-15-13-20(25-12-6-7-14-30-25)16-26(31)19-8-2-1-3-9-19/h1-12,14,20,22-23,26,29H,13,15-18H2/p+1/t20-,22-,23+,26+/m0/s1
InChIKeyLORSKDZAJSCMKA-LDXFMPRXSA-O
MW491.45 g/mol
LogP4.71
Rot. Bonds4

About [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-[(2R,4S)-2-phenyl-4-pyridin-1-ium-2-ylpiperidin-1-yl]methanone

[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-[(2R,4S)-2-phenyl-4-pyridin-1-ium-2-ylpiperidin-1-yl]methanone (PubChem CID 59563637) has the molecular formula C27H29BrN3O+ and a molecular weight of 491.45 g/mol. Its IUPAC name is [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-[(2R,4S)-2-phenyl-4-pyridin-1-ium-2-ylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-[(2R,4S)-2-phenyl-4-pyridin-1-ium-2-ylpiperidin-1-yl]methanone
PubChem CID59563637
Molecular FormulaC27H29BrN3O+
Molecular Weight491.45 g/mol
Exact Mass490.15
IUPAC Name[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-[(2R,4S)-2-phenyl-4-pyridin-1-ium-2-ylpiperidin-1-yl]methanone
SMILESO=C([C@@H]1CNC[C@H]1c1ccccc1Br)N1CC[C@H](c2cccc[nH+]2)C[C@@H]1c1ccccc1
InChIInChI=1S/C27H28BrN3O/c28-24-11-5-4-10-21(24)22-17-29-18-23(22)27(32)31-15-13-20(25-12-6-7-14-30-25)16-26(31)19-8-2-1-3-9-19/h1-12,14,20,22-23,26,29H,13,15-18H2/p+1/t20-,22-,23+,26+/m0/s1
InChIKeyLORSKDZAJSCMKA-LDXFMPRXSA-O
XLogP4.71
TPSA46.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.45
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-[(2R,4S)-2-phenyl-4-pyridin-1-ium-2-ylpiperidin-1-yl]methanone?
The IUPAC name of [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-[(2R,4S)-2-phenyl-4-pyridin-1-ium-2-ylpiperidin-1-yl]methanone (CID 59563637) is [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-[(2R,4S)-2-phenyl-4-pyridin-1-ium-2-ylpiperidin-1-yl]methanone.
What is the SMILES notation for [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-[(2R,4S)-2-phenyl-4-pyridin-1-ium-2-ylpiperidin-1-yl]methanone?
The canonical SMILES for [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-[(2R,4S)-2-phenyl-4-pyridin-1-ium-2-ylpiperidin-1-yl]methanone is O=C([C@@H]1CNC[C@H]1c1ccccc1Br)N1CC[C@H](c2cccc[nH+]2)C[C@@H]1c1ccccc1.
What is the InChIKey of [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-[(2R,4S)-2-phenyl-4-pyridin-1-ium-2-ylpiperidin-1-yl]methanone?
The InChIKey is LORSKDZAJSCMKA-LDXFMPRXSA-O. The full InChI is InChI=1S/C27H28BrN3O/c28-24-11-5-4-10-21(24)22-17-29-18-23(22)27(32)31-15-13-20(25-12-6-7-14-30-25)16-26(31)19-8-2-1-3-9-19/h1-12,14,20,22-23,26,29H,13,15-18H2/p+1/t20-,22-,23+,26+/m0/s1.
What are the key properties of [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-[(2R,4S)-2-phenyl-4-pyridin-1-ium-2-ylpiperidin-1-yl]methanone?
[(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-[(2R,4S)-2-phenyl-4-pyridin-1-ium-2-ylpiperidin-1-yl]methanone has a molecular weight of 491.45 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(2-bromophenyl)pyrrolidin-3-yl]-[(2R,4S)-2-phenyl-4-pyridin-1-ium-2-ylpiperidin-1-yl]methanone is sourced from PubChem (CID 59563637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).