(3R,4R)-2-(2-chloro-6-methyl-4-pyridinyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C24H19ClN2O5 — CID 139511780

IUPAC(3R,4R)-2-(2-chloro-6-methyl-4-pyridinyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCc1cc(N2C(=O)c3ccccc3[C@@H](C(=O)O)[C@@H]2c2ccc3c(c2)OCCO3)cc(Cl)n1
InChIInChI=1S/C24H19ClN2O5/c1-13-10-15(12-20(25)26-13)27-22(14-6-7-18-19(11-14)32-9-8-31-18)21(24(29)30)16-4-2-3-5-17(16)23(27)28/h2-7,10-12,21-22H,8-9H2,1H3,(H,29,30)/t21-,22+/m1/s1
InChIKeyQYIKCEKUBDCUNJ-YADHBBJMSA-N
MW450.88 g/mol
LogP4.38
Rot. Bonds3

About (3R,4R)-2-(2-chloro-6-methyl-4-pyridinyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

(3R,4R)-2-(2-chloro-6-methyl-4-pyridinyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 139511780) has the molecular formula C24H19ClN2O5 and a molecular weight of 450.88 g/mol. Its IUPAC name is (3R,4R)-2-(2-chloro-6-methyl-4-pyridinyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-2-(2-chloro-6-methyl-4-pyridinyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID139511780
Molecular FormulaC24H19ClN2O5
Molecular Weight450.88 g/mol
Exact Mass450.10
IUPAC Name(3R,4R)-2-(2-chloro-6-methyl-4-pyridinyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCc1cc(N2C(=O)c3ccccc3[C@@H](C(=O)O)[C@@H]2c2ccc3c(c2)OCCO3)cc(Cl)n1
InChIInChI=1S/C24H19ClN2O5/c1-13-10-15(12-20(25)26-13)27-22(14-6-7-18-19(11-14)32-9-8-31-18)21(24(29)30)16-4-2-3-5-17(16)23(27)28/h2-7,10-12,21-22H,8-9H2,1H3,(H,29,30)/t21-,22+/m1/s1
InChIKeyQYIKCEKUBDCUNJ-YADHBBJMSA-N
XLogP4.38
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.88
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-(2-chloro-6-methyl-4-pyridinyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3R,4R)-2-(2-chloro-6-methyl-4-pyridinyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 139511780) is (3R,4R)-2-(2-chloro-6-methyl-4-pyridinyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-2-(2-chloro-6-methyl-4-pyridinyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3R,4R)-2-(2-chloro-6-methyl-4-pyridinyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is Cc1cc(N2C(=O)c3ccccc3[C@@H](C(=O)O)[C@@H]2c2ccc3c(c2)OCCO3)cc(Cl)n1.
What is the InChIKey of (3R,4R)-2-(2-chloro-6-methyl-4-pyridinyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is QYIKCEKUBDCUNJ-YADHBBJMSA-N. The full InChI is InChI=1S/C24H19ClN2O5/c1-13-10-15(12-20(25)26-13)27-22(14-6-7-18-19(11-14)32-9-8-31-18)21(24(29)30)16-4-2-3-5-17(16)23(27)28/h2-7,10-12,21-22H,8-9H2,1H3,(H,29,30)/t21-,22+/m1/s1.
What are the key properties of (3R,4R)-2-(2-chloro-6-methyl-4-pyridinyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
(3R,4R)-2-(2-chloro-6-methyl-4-pyridinyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 450.88 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-(2-chloro-6-methyl-4-pyridinyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 139511780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).