5,6-dichloro-2-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid

C16H21Cl2N3O5 — CID 162361664

IUPAC5,6-dichloro-2-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN[C@@H](COc2nc(Cl)c(Cl)cc2C(=O)O)C1
InChIInChI=1S/C16H21Cl2N3O5/c1-16(2,3)26-15(24)21-5-4-19-9(7-21)8-25-13-10(14(22)23)6-11(17)12(18)20-13/h6,9,19H,4-5,7-8H2,1-3H3,(H,22,23)/t9-/m1/s1
InChIKeyBNHRQEUZOUGDJO-SECBINFHSA-N
MW406.27 g/mol
LogP2.67
Rot. Bonds4

About 5,6-dichloro-2-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid

5,6-dichloro-2-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid (PubChem CID 162361664) has the molecular formula C16H21Cl2N3O5 and a molecular weight of 406.27 g/mol. Its IUPAC name is 5,6-dichloro-2-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5,6-dichloro-2-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid
PubChem CID162361664
Molecular FormulaC16H21Cl2N3O5
Molecular Weight406.27 g/mol
Exact Mass405.09
IUPAC Name5,6-dichloro-2-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN[C@@H](COc2nc(Cl)c(Cl)cc2C(=O)O)C1
InChIInChI=1S/C16H21Cl2N3O5/c1-16(2,3)26-15(24)21-5-4-19-9(7-21)8-25-13-10(14(22)23)6-11(17)12(18)20-13/h6,9,19H,4-5,7-8H2,1-3H3,(H,22,23)/t9-/m1/s1
InChIKeyBNHRQEUZOUGDJO-SECBINFHSA-N
XLogP2.67
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-[methyl(oxan-4-yl)amino]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid
CID 162361646
6-chloro-2-(2,2-dimethylmorpholin-4-yl)-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid
CID 175828498
tert-butyl (3R)-3-[[3-bromo-6-(cyclopropanecarbonylamino)-2-pyridinyl]oxymethyl]piperazine-1-carboxylate
CID 177261992
5,6-dichloro-2-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-4-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid
CID 166870530
tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylate
CID 59325181
4-bromo-3-chloro-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methylamino]benzoic acid
CID 155684227
tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate
CID 53407692
tert-butyl (3S)-3-[(5-methoxycarbonyl-2,3-dihydropyridin-2-yl)oxymethyl]piperazine-1-carboxylate
CID 70279282
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butanoic acid
CID 82667418
tert-butyl 3-(2-methylprop-2-enyl)piperazine-1-carboxylate
CID 176939396
tert-butyl (3R)-3-(cyanomethyl)piperazine-1-carboxylate
CID 96603936
tert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride
CID 45072245

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid?
The IUPAC name of 5,6-dichloro-2-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid (CID 162361664) is 5,6-dichloro-2-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 5,6-dichloro-2-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 5,6-dichloro-2-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCN[C@@H](COc2nc(Cl)c(Cl)cc2C(=O)O)C1.
What is the InChIKey of 5,6-dichloro-2-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid?
The InChIKey is BNHRQEUZOUGDJO-SECBINFHSA-N. The full InChI is InChI=1S/C16H21Cl2N3O5/c1-16(2,3)26-15(24)21-5-4-19-9(7-21)8-25-13-10(14(22)23)6-11(17)12(18)20-13/h6,9,19H,4-5,7-8H2,1-3H3,(H,22,23)/t9-/m1/s1.
What are the key properties of 5,6-dichloro-2-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid?
5,6-dichloro-2-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid has a molecular weight of 406.27 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 162361664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).