(6-carboxyoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-(2-chloro-5-fluorobenzoyl)-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium

C30H32ClFN3O4+ — CID 87170474

IUPAC(6-carboxyoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-(2-chloro-5-fluorobenzoyl)-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium
SMILESCC1(C)CC([N+](C)(C(=O)c2cc(F)ccc2Cl)C2CCN(c3ccncc3)CC2)c2cc(OC(=O)O)ccc21
InChIInChI=1S/C30H31ClFN3O4/c1-30(2)18-27(23-17-22(39-29(37)38)5-6-25(23)30)35(3,28(36)24-16-19(32)4-7-26(24)31)21-10-14-34(15-11-21)20-8-12-33-13-9-20/h4-9,12-13,16-17,21,27H,10-11,14-15,18H2,1-3H3/p+1
InChIKeySZINQGVIQDRNCY-UHFFFAOYSA-O
MW553.05 g/mol
LogP6.61
Rot. Bonds5

About (6-carboxyoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-(2-chloro-5-fluorobenzoyl)-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium

(6-carboxyoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-(2-chloro-5-fluorobenzoyl)-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium (PubChem CID 87170474) has the molecular formula C30H32ClFN3O4+ and a molecular weight of 553.05 g/mol. Its IUPAC name is (6-carboxyoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-(2-chloro-5-fluorobenzoyl)-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium.

Molecular Properties

Compound Name(6-carboxyoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-(2-chloro-5-fluorobenzoyl)-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium
PubChem CID87170474
Molecular FormulaC30H32ClFN3O4+
Molecular Weight553.05 g/mol
Exact Mass552.21
IUPAC Name(6-carboxyoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-(2-chloro-5-fluorobenzoyl)-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium
SMILESCC1(C)CC([N+](C)(C(=O)c2cc(F)ccc2Cl)C2CCN(c3ccncc3)CC2)c2cc(OC(=O)O)ccc21
InChIInChI=1S/C30H31ClFN3O4/c1-30(2)18-27(23-17-22(39-29(37)38)5-6-25(23)30)35(3,28(36)24-16-19(32)4-7-26(24)31)21-10-14-34(15-11-21)20-8-12-33-13-9-20/h4-9,12-13,16-17,21,27H,10-11,14-15,18H2,1-3H3/p+1
InChIKeySZINQGVIQDRNCY-UHFFFAOYSA-O
XLogP6.61
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.05
LogP ≤ 56.61
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-3,3-dimethyl-1,2-dihydroinden-1-yl)-(2-chloro-5-fluorobenzoyl)-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium?
The IUPAC name of (6-carboxyoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-(2-chloro-5-fluorobenzoyl)-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium (CID 87170474) is (6-carboxyoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-(2-chloro-5-fluorobenzoyl)-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium.
What is the SMILES notation for (6-carboxyoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-(2-chloro-5-fluorobenzoyl)-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium?
The canonical SMILES for (6-carboxyoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-(2-chloro-5-fluorobenzoyl)-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium is CC1(C)CC([N+](C)(C(=O)c2cc(F)ccc2Cl)C2CCN(c3ccncc3)CC2)c2cc(OC(=O)O)ccc21.
What is the InChIKey of (6-carboxyoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-(2-chloro-5-fluorobenzoyl)-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium?
The InChIKey is SZINQGVIQDRNCY-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H31ClFN3O4/c1-30(2)18-27(23-17-22(39-29(37)38)5-6-25(23)30)35(3,28(36)24-16-19(32)4-7-26(24)31)21-10-14-34(15-11-21)20-8-12-33-13-9-20/h4-9,12-13,16-17,21,27H,10-11,14-15,18H2,1-3H3/p+1.
What are the key properties of (6-carboxyoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-(2-chloro-5-fluorobenzoyl)-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium?
(6-carboxyoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-(2-chloro-5-fluorobenzoyl)-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium has a molecular weight of 553.05 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carboxyoxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-(2-chloro-5-fluorobenzoyl)-methyl-(1-pyridin-4-ylpiperidin-4-yl)azanium is sourced from PubChem (CID 87170474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).