[(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(4-fluorophenyl)sulfonyl-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium

C27H29FN3O5S+ — CID 87170723

IUPAC[(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(4-fluorophenyl)sulfonyl-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium
SMILESC[N+](C1CCN(c2ccncc2)CC1)([C@@H]1CCc2ccc(OC(=O)O)cc21)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H28FN3O5S/c1-31(37(34,35)24-7-4-20(28)5-8-24,22-12-16-30(17-13-22)21-10-14-29-15-11-21)26-9-3-19-2-6-23(18-25(19)26)36-27(32)33/h2,4-8,10-11,14-15,18,22,26H,3,9,12-13,16-17H2,1H3/p+1/t26-,31?/m1/s1
InChIKeyORHIKSFVROAYNX-SYQKMTEESA-O
MW526.61 g/mol
LogP4.77
Rot. Bonds6

About [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(4-fluorophenyl)sulfonyl-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium

[(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(4-fluorophenyl)sulfonyl-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium (PubChem CID 87170723) has the molecular formula C27H29FN3O5S+ and a molecular weight of 526.61 g/mol. Its IUPAC name is [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(4-fluorophenyl)sulfonyl-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium.

Molecular Properties

Compound Name[(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(4-fluorophenyl)sulfonyl-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium
PubChem CID87170723
Molecular FormulaC27H29FN3O5S+
Molecular Weight526.61 g/mol
Exact Mass526.18
IUPAC Name[(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(4-fluorophenyl)sulfonyl-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium
SMILESC[N+](C1CCN(c2ccncc2)CC1)([C@@H]1CCc2ccc(OC(=O)O)cc21)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H28FN3O5S/c1-31(37(34,35)24-7-4-20(28)5-8-24,22-12-16-30(17-13-22)21-10-14-29-15-11-21)26-9-3-19-2-6-23(18-25(19)26)36-27(32)33/h2,4-8,10-11,14-15,18,22,26H,3,9,12-13,16-17H2,1H3/p+1/t26-,31?/m1/s1
InChIKeyORHIKSFVROAYNX-SYQKMTEESA-O
XLogP4.77
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(4-fluorophenyl)sulfonyl-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium?
The IUPAC name of [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(4-fluorophenyl)sulfonyl-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium (CID 87170723) is [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(4-fluorophenyl)sulfonyl-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium.
What is the SMILES notation for [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(4-fluorophenyl)sulfonyl-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium?
The canonical SMILES for [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(4-fluorophenyl)sulfonyl-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium is C[N+](C1CCN(c2ccncc2)CC1)([C@@H]1CCc2ccc(OC(=O)O)cc21)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(4-fluorophenyl)sulfonyl-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium?
The InChIKey is ORHIKSFVROAYNX-SYQKMTEESA-O. The full InChI is InChI=1S/C27H28FN3O5S/c1-31(37(34,35)24-7-4-20(28)5-8-24,22-12-16-30(17-13-22)21-10-14-29-15-11-21)26-9-3-19-2-6-23(18-25(19)26)36-27(32)33/h2,4-8,10-11,14-15,18,22,26H,3,9,12-13,16-17H2,1H3/p+1/t26-,31?/m1/s1.
What are the key properties of [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(4-fluorophenyl)sulfonyl-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium?
[(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(4-fluorophenyl)sulfonyl-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium has a molecular weight of 526.61 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-6-carboxyoxy-2,3-dihydro-1H-inden-1-yl]-(4-fluorophenyl)sulfonyl-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium is sourced from PubChem (CID 87170723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).