(6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-ethylsulfonyl-(1-isoquinolin-6-ylpiperidin-4-yl)-methylazanium

C27H32N3O5S+ — CID 87170778

IUPAC(6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-ethylsulfonyl-(1-isoquinolin-6-ylpiperidin-4-yl)-methylazanium
SMILESCCS(=O)(=O)[N+](C)(C1CCN(c2ccc3cnccc3c2)CC1)C1CCc2ccc(OC(=O)O)cc21
InChIInChI=1S/C27H31N3O5S/c1-3-36(33,34)30(2,26-9-6-19-5-8-24(17-25(19)26)35-27(31)32)23-11-14-29(15-12-23)22-7-4-21-18-28-13-10-20(21)16-22/h4-5,7-8,10,13,16-18,23,26H,3,6,9,11-12,14-15H2,1-2H3/p+1
InChIKeyYJUOWOSQURGEDZ-UHFFFAOYSA-O
MW510.64 g/mol
LogP4.74
Rot. Bonds6

About (6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-ethylsulfonyl-(1-isoquinolin-6-ylpiperidin-4-yl)-methylazanium

(6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-ethylsulfonyl-(1-isoquinolin-6-ylpiperidin-4-yl)-methylazanium (PubChem CID 87170778) has the molecular formula C27H32N3O5S+ and a molecular weight of 510.64 g/mol. Its IUPAC name is (6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-ethylsulfonyl-(1-isoquinolin-6-ylpiperidin-4-yl)-methylazanium.

Molecular Properties

Compound Name(6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-ethylsulfonyl-(1-isoquinolin-6-ylpiperidin-4-yl)-methylazanium
PubChem CID87170778
Molecular FormulaC27H32N3O5S+
Molecular Weight510.64 g/mol
Exact Mass510.21
IUPAC Name(6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-ethylsulfonyl-(1-isoquinolin-6-ylpiperidin-4-yl)-methylazanium
SMILESCCS(=O)(=O)[N+](C)(C1CCN(c2ccc3cnccc3c2)CC1)C1CCc2ccc(OC(=O)O)cc21
InChIInChI=1S/C27H31N3O5S/c1-3-36(33,34)30(2,26-9-6-19-5-8-24(17-25(19)26)35-27(31)32)23-11-14-29(15-12-23)22-7-4-21-18-28-13-10-20(21)16-22/h4-5,7-8,10,13,16-18,23,26H,3,6,9,11-12,14-15H2,1-2H3/p+1
InChIKeyYJUOWOSQURGEDZ-UHFFFAOYSA-O
XLogP4.74
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.74
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 (6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-ethylsulfonyl-(1-isoquinolin-6-ylpiperidin-4-yl)-methylazanium?
The IUPAC name of (6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-ethylsulfonyl-(1-isoquinolin-6-ylpiperidin-4-yl)-methylazanium (CID 87170778) is (6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-ethylsulfonyl-(1-isoquinolin-6-ylpiperidin-4-yl)-methylazanium.
What is the SMILES notation for (6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-ethylsulfonyl-(1-isoquinolin-6-ylpiperidin-4-yl)-methylazanium?
The canonical SMILES for (6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-ethylsulfonyl-(1-isoquinolin-6-ylpiperidin-4-yl)-methylazanium is CCS(=O)(=O)[N+](C)(C1CCN(c2ccc3cnccc3c2)CC1)C1CCc2ccc(OC(=O)O)cc21.
What is the InChIKey of (6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-ethylsulfonyl-(1-isoquinolin-6-ylpiperidin-4-yl)-methylazanium?
The InChIKey is YJUOWOSQURGEDZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H31N3O5S/c1-3-36(33,34)30(2,26-9-6-19-5-8-24(17-25(19)26)35-27(31)32)23-11-14-29(15-12-23)22-7-4-21-18-28-13-10-20(21)16-22/h4-5,7-8,10,13,16-18,23,26H,3,6,9,11-12,14-15H2,1-2H3/p+1.
What are the key properties of (6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-ethylsulfonyl-(1-isoquinolin-6-ylpiperidin-4-yl)-methylazanium?
(6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-ethylsulfonyl-(1-isoquinolin-6-ylpiperidin-4-yl)-methylazanium has a molecular weight of 510.64 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-ethylsulfonyl-(1-isoquinolin-6-ylpiperidin-4-yl)-methylazanium is sourced from PubChem (CID 87170778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).