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

C27H31ClN2O8S — CID 118694359

IUPAC3-[4-[[(4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]propane-1-sulfonic acid
SMILESCC1=C(C(=O)OCc2ccc(OCCCS(=O)(=O)O)cc2)[C@@H](c2ccc(Cl)nc2)CC(=O)N1C[C@H]1CCCO1
InChIInChI=1S/C27H31ClN2O8S/c1-18-26(27(32)38-17-19-5-8-21(9-6-19)36-12-3-13-39(33,34)35)23(20-7-10-24(28)29-15-20)14-25(31)30(18)16-22-4-2-11-37-22/h5-10,15,22-23H,2-4,11-14,16-17H2,1H3,(H,33,34,35)/t22-,23-/m1/s1
InChIKeyAPLAGRULIIFFFA-DHIUTWEWSA-N
MW579.07 g/mol
LogP3.90
Rot. Bonds11

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

3-[4-[[(4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]propane-1-sulfonic acid (PubChem CID 118694359) has the molecular formula C27H31ClN2O8S and a molecular weight of 579.07 g/mol. Its IUPAC name is 3-[4-[[(4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[[(4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]propane-1-sulfonic acid
PubChem CID118694359
Molecular FormulaC27H31ClN2O8S
Molecular Weight579.07 g/mol
Exact Mass578.15
IUPAC Name3-[4-[[(4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]propane-1-sulfonic acid
SMILESCC1=C(C(=O)OCc2ccc(OCCCS(=O)(=O)O)cc2)[C@@H](c2ccc(Cl)nc2)CC(=O)N1C[C@H]1CCCO1
InChIInChI=1S/C27H31ClN2O8S/c1-18-26(27(32)38-17-19-5-8-21(9-6-19)36-12-3-13-39(33,34)35)23(20-7-10-24(28)29-15-20)14-25(31)30(18)16-22-4-2-11-37-22/h5-10,15,22-23H,2-4,11-14,16-17H2,1H3,(H,33,34,35)/t22-,23-/m1/s1
InChIKeyAPLAGRULIIFFFA-DHIUTWEWSA-N
XLogP3.90
TPSA132.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.07
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[4-[[(4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]propane-1-sulfonic acid (CID 118694359) is 3-[4-[[(4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[[(4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-[[(4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]propane-1-sulfonic acid is CC1=C(C(=O)OCc2ccc(OCCCS(=O)(=O)O)cc2)[C@@H](c2ccc(Cl)nc2)CC(=O)N1C[C@H]1CCCO1.
What is the InChIKey of 3-[4-[[(4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]propane-1-sulfonic acid?
The InChIKey is APLAGRULIIFFFA-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H31ClN2O8S/c1-18-26(27(32)38-17-19-5-8-21(9-6-19)36-12-3-13-39(33,34)35)23(20-7-10-24(28)29-15-20)14-25(31)30(18)16-22-4-2-11-37-22/h5-10,15,22-23H,2-4,11-14,16-17H2,1H3,(H,33,34,35)/t22-,23-/m1/s1.
What are the key properties of 3-[4-[[(4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]propane-1-sulfonic acid?
3-[4-[[(4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]propane-1-sulfonic acid has a molecular weight of 579.07 g/mol, XLogP of 3.90, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(4R)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 118694359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).