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

C23H17ClN2O5 — CID 139511320

IUPAC(3R,4R)-2-(2-chloro-4-pyridinyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)[C@@H]1c2ccccc2C(=O)N(c2ccnc(Cl)c2)[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H17ClN2O5/c24-19-12-14(7-8-25-19)26-21(13-5-6-17-18(11-13)31-10-9-30-17)20(23(28)29)15-3-1-2-4-16(15)22(26)27/h1-8,11-12,20-21H,9-10H2,(H,28,29)/t20-,21+/m1/s1
InChIKeyJBTUKAWDPHSFFY-RTWAWAEBSA-N
MW436.85 g/mol
LogP4.08
Rot. Bonds3

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

(3R,4R)-2-(2-chloro-4-pyridinyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 139511320) has the molecular formula C23H17ClN2O5 and a molecular weight of 436.85 g/mol. Its IUPAC name is (3R,4R)-2-(2-chloro-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-4-pyridinyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID139511320
Molecular FormulaC23H17ClN2O5
Molecular Weight436.85 g/mol
Exact Mass436.08
IUPAC Name(3R,4R)-2-(2-chloro-4-pyridinyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)[C@@H]1c2ccccc2C(=O)N(c2ccnc(Cl)c2)[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H17ClN2O5/c24-19-12-14(7-8-25-19)26-21(13-5-6-17-18(11-13)31-10-9-30-17)20(23(28)29)15-3-1-2-4-16(15)22(26)27/h1-8,11-12,20-21H,9-10H2,(H,28,29)/t20-,21+/m1/s1
InChIKeyJBTUKAWDPHSFFY-RTWAWAEBSA-N
XLogP4.08
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.85
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

3-[2-(4-chlorophenyl)ethoxy]-4-methoxy-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396258
(S)-7-((R)-Sec-Butoxy)-1-(4-Chlorophenyl)-6-Methoxy-2-(4-(Methyl(Pyridin-4-Ylmethyl)amino)phenyl)-1,2-Dihydroisoquinolin-3(4h)-One
CID 58437867
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one
CID 58437677
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one
CID 58438206
3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 3242807
6,7-dimethoxy-N-(3-methoxyphenyl)-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 11957262
N-benzyl-6,7-dimethoxy-N,2-dimethyl-1-oxo-3-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 15997043
(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one
CID 58437773
N-2,3-dihydro-1,4-benzodioxin-6-yl-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 3241016
N-((2S,3R,11bS)-3-((S)-1-hydroxyethyl)-4-oxo-10-(o-tolyloxy)-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-yl)-N-methylnicotinamide
CID 46902497
(3S,4S) and (3R,4R)-2-(2-chloro-6-methylpyridin-4-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 139511780
N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 3238218

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-(2-chloro-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-4-pyridinyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 139511320) is (3R,4R)-2-(2-chloro-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-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-4-pyridinyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is O=C(O)[C@@H]1c2ccccc2C(=O)N(c2ccnc(Cl)c2)[C@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of (3R,4R)-2-(2-chloro-4-pyridinyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is JBTUKAWDPHSFFY-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H17ClN2O5/c24-19-12-14(7-8-25-19)26-21(13-5-6-17-18(11-13)31-10-9-30-17)20(23(28)29)15-3-1-2-4-16(15)22(26)27/h1-8,11-12,20-21H,9-10H2,(H,28,29)/t20-,21+/m1/s1.
What are the key properties of (3R,4R)-2-(2-chloro-4-pyridinyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
(3R,4R)-2-(2-chloro-4-pyridinyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 436.85 g/mol, XLogP of 4.08, 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-4-pyridinyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 139511320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).