2-[4-[[(4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonic acid

C26H29ClN2O8S — CID 118694560

IUPAC2-[4-[[(4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonic acid
SMILESCC1=C(C(=O)OCc2ccc(OCCS(=O)(=O)O)cc2)[C@@H](c2ccc(Cl)nc2)CC(=O)N1C[C@@H]1CCCO1
InChIInChI=1S/C26H29ClN2O8S/c1-17-25(26(31)37-16-18-4-7-20(8-5-18)36-11-12-38(32,33)34)22(19-6-9-23(27)28-14-19)13-24(30)29(17)15-21-3-2-10-35-21/h4-9,14,21-22H,2-3,10-13,15-16H2,1H3,(H,32,33,34)/t21-,22+/m0/s1
InChIKeyOFNPVDBTIMUUTN-FCHUYYIVSA-N
MW565.04 g/mol
LogP3.51
Rot. Bonds10

About 2-[4-[[(4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonic acid

2-[4-[[(4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonic acid (PubChem CID 118694560) has the molecular formula C26H29ClN2O8S and a molecular weight of 565.04 g/mol. Its IUPAC name is 2-[4-[[(4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-[[(4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonic acid
PubChem CID118694560
Molecular FormulaC26H29ClN2O8S
Molecular Weight565.04 g/mol
Exact Mass564.13
IUPAC Name2-[4-[[(4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonic acid
SMILESCC1=C(C(=O)OCc2ccc(OCCS(=O)(=O)O)cc2)[C@@H](c2ccc(Cl)nc2)CC(=O)N1C[C@@H]1CCCO1
InChIInChI=1S/C26H29ClN2O8S/c1-17-25(26(31)37-16-18-4-7-20(8-5-18)36-11-12-38(32,33)34)22(19-6-9-23(27)28-14-19)13-24(30)29(17)15-21-3-2-10-35-21/h4-9,14,21-22H,2-3,10-13,15-16H2,1H3,(H,32,33,34)/t21-,22+/m0/s1
InChIKeyOFNPVDBTIMUUTN-FCHUYYIVSA-N
XLogP3.51
TPSA132.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.04
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonic acid?
The IUPAC name of 2-[4-[[(4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonic acid (CID 118694560) is 2-[4-[[(4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonic acid.
What is the SMILES notation for 2-[4-[[(4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonic acid?
The canonical SMILES for 2-[4-[[(4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonic acid is CC1=C(C(=O)OCc2ccc(OCCS(=O)(=O)O)cc2)[C@@H](c2ccc(Cl)nc2)CC(=O)N1C[C@@H]1CCCO1.
What is the InChIKey of 2-[4-[[(4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonic acid?
The InChIKey is OFNPVDBTIMUUTN-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H29ClN2O8S/c1-17-25(26(31)37-16-18-4-7-20(8-5-18)36-11-12-38(32,33)34)22(19-6-9-23(27)28-14-19)13-24(30)29(17)15-21-3-2-10-35-21/h4-9,14,21-22H,2-3,10-13,15-16H2,1H3,(H,32,33,34)/t21-,22+/m0/s1.
What are the key properties of 2-[4-[[(4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonic acid?
2-[4-[[(4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonic acid has a molecular weight of 565.04 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonic acid is sourced from PubChem (CID 118694560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).