(6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-[2-chloro-3-(trifluoromethyl)benzoyl]-(1-isoquinolin-6-ylpiperidin-4-yl)-methylazanium

C33H30ClF3N3O4+ — CID 87170872

IUPAC(6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-[2-chloro-3-(trifluoromethyl)benzoyl]-(1-isoquinolin-6-ylpiperidin-4-yl)-methylazanium
SMILESC[N+](C(=O)c1cccc(C(F)(F)F)c1Cl)(C1CCN(c2ccc3cnccc3c2)CC1)C1CCc2ccc(OC(=O)O)cc21
InChIInChI=1S/C33H29ClF3N3O4/c1-40(31(41)26-3-2-4-28(30(26)34)33(35,36)37,29-10-7-20-6-9-25(18-27(20)29)44-32(42)43)24-12-15-39(16-13-24)23-8-5-22-19-38-14-11-21(22)17-23/h2-6,8-9,11,14,17-19,24,29H,7,10,12-13,15-16H2,1H3/p+1
InChIKeyNHUSFUSNGXDMAR-UHFFFAOYSA-O
MW625.07 g/mol
LogP7.91
Rot. Bonds5

About (6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-[2-chloro-3-(trifluoromethyl)benzoyl]-(1-isoquinolin-6-ylpiperidin-4-yl)-methylazanium

(6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-[2-chloro-3-(trifluoromethyl)benzoyl]-(1-isoquinolin-6-ylpiperidin-4-yl)-methylazanium (PubChem CID 87170872) has the molecular formula C33H30ClF3N3O4+ and a molecular weight of 625.07 g/mol. Its IUPAC name is (6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-[2-chloro-3-(trifluoromethyl)benzoyl]-(1-isoquinolin-6-ylpiperidin-4-yl)-methylazanium.

Molecular Properties

Compound Name(6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-[2-chloro-3-(trifluoromethyl)benzoyl]-(1-isoquinolin-6-ylpiperidin-4-yl)-methylazanium
PubChem CID87170872
Molecular FormulaC33H30ClF3N3O4+
Molecular Weight625.07 g/mol
Exact Mass624.19
IUPAC Name(6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-[2-chloro-3-(trifluoromethyl)benzoyl]-(1-isoquinolin-6-ylpiperidin-4-yl)-methylazanium
SMILESC[N+](C(=O)c1cccc(C(F)(F)F)c1Cl)(C1CCN(c2ccc3cnccc3c2)CC1)C1CCc2ccc(OC(=O)O)cc21
InChIInChI=1S/C33H29ClF3N3O4/c1-40(31(41)26-3-2-4-28(30(26)34)33(35,36)37,29-10-7-20-6-9-25(18-27(20)29)44-32(42)43)24-12-15-39(16-13-24)23-8-5-22-19-38-14-11-21(22)17-23/h2-6,8-9,11,14,17-19,24,29H,7,10,12-13,15-16H2,1H3/p+1
InChIKeyNHUSFUSNGXDMAR-UHFFFAOYSA-O
XLogP7.91
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.07
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-[2-chloro-3-(trifluoromethyl)benzoyl]-(1-isoquinolin-6-ylpiperidin-4-yl)-methylazanium?
The IUPAC name of (6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-[2-chloro-3-(trifluoromethyl)benzoyl]-(1-isoquinolin-6-ylpiperidin-4-yl)-methylazanium (CID 87170872) is (6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-[2-chloro-3-(trifluoromethyl)benzoyl]-(1-isoquinolin-6-ylpiperidin-4-yl)-methylazanium.
What is the SMILES notation for (6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-[2-chloro-3-(trifluoromethyl)benzoyl]-(1-isoquinolin-6-ylpiperidin-4-yl)-methylazanium?
The canonical SMILES for (6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-[2-chloro-3-(trifluoromethyl)benzoyl]-(1-isoquinolin-6-ylpiperidin-4-yl)-methylazanium is C[N+](C(=O)c1cccc(C(F)(F)F)c1Cl)(C1CCN(c2ccc3cnccc3c2)CC1)C1CCc2ccc(OC(=O)O)cc21.
What is the InChIKey of (6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-[2-chloro-3-(trifluoromethyl)benzoyl]-(1-isoquinolin-6-ylpiperidin-4-yl)-methylazanium?
The InChIKey is NHUSFUSNGXDMAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H29ClF3N3O4/c1-40(31(41)26-3-2-4-28(30(26)34)33(35,36)37,29-10-7-20-6-9-25(18-27(20)29)44-32(42)43)24-12-15-39(16-13-24)23-8-5-22-19-38-14-11-21(22)17-23/h2-6,8-9,11,14,17-19,24,29H,7,10,12-13,15-16H2,1H3/p+1.
What are the key properties of (6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-[2-chloro-3-(trifluoromethyl)benzoyl]-(1-isoquinolin-6-ylpiperidin-4-yl)-methylazanium?
(6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-[2-chloro-3-(trifluoromethyl)benzoyl]-(1-isoquinolin-6-ylpiperidin-4-yl)-methylazanium has a molecular weight of 625.07 g/mol, XLogP of 7.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carboxyoxy-2,3-dihydro-1H-inden-1-yl)-[2-chloro-3-(trifluoromethyl)benzoyl]-(1-isoquinolin-6-ylpiperidin-4-yl)-methylazanium is sourced from PubChem (CID 87170872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).