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

C22H33ClN4O6 — CID 175828498

IUPAC6-chloro-2-(2,2-dimethylmorpholin-4-yl)-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCNC(COc2cc(C(=O)O)c(N3CCOC(C)(C)C3)nc2Cl)C1
InChIInChI=1S/C22H33ClN4O6/c1-21(2,3)33-20(30)26-7-6-24-14(11-26)12-31-16-10-15(19(28)29)18(25-17(16)23)27-8-9-32-22(4,5)13-27/h10,14,24H,6-9,11-13H2,1-5H3,(H,28,29)
InChIKeyRJNPREDMEWDNDM-UHFFFAOYSA-N
MW484.98 g/mol
LogP2.64
Rot. Bonds5

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

6-chloro-2-(2,2-dimethylmorpholin-4-yl)-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid (PubChem CID 175828498) has the molecular formula C22H33ClN4O6 and a molecular weight of 484.98 g/mol. Its IUPAC name is 6-chloro-2-(2,2-dimethylmorpholin-4-yl)-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-(2,2-dimethylmorpholin-4-yl)-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid
PubChem CID175828498
Molecular FormulaC22H33ClN4O6
Molecular Weight484.98 g/mol
Exact Mass484.21
IUPAC Name6-chloro-2-(2,2-dimethylmorpholin-4-yl)-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCNC(COc2cc(C(=O)O)c(N3CCOC(C)(C)C3)nc2Cl)C1
InChIInChI=1S/C22H33ClN4O6/c1-21(2,3)33-20(30)26-7-6-24-14(11-26)12-31-16-10-15(19(28)29)18(25-17(16)23)27-8-9-32-22(4,5)13-27/h10,14,24H,6-9,11-13H2,1-5H3,(H,28,29)
InChIKeyRJNPREDMEWDNDM-UHFFFAOYSA-N
XLogP2.64
TPSA113.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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
5,6-dichloro-2-[[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid
CID 162361664
tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylate
CID 59325181
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 (3R)-3-[[3-bromo-6-(cyclopropanecarbonylamino)-2-pyridinyl]oxymethyl]piperazine-1-carboxylate
CID 177261992
tert-butyl (3S)-3-[(5-methoxycarbonyl-2,3-dihydropyridin-2-yl)oxymethyl]piperazine-1-carboxylate
CID 70279282
4-bromo-3-chloro-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methylamino]benzoic acid
CID 155684227
tert-butyl 3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 66769790
tert-butyl 3-(2-methylprop-2-enyl)piperazine-1-carboxylate
CID 176939396
tert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride
CID 45072245
tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate
CID 53407692
tert-butyl 3-[(6-bromo-3-fluoro-2-pyridinyl)methoxymethyl]piperazine-1-carboxylate
CID 175497460

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(2,2-dimethylmorpholin-4-yl)-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid?
The IUPAC name of 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) is 6-chloro-2-(2,2-dimethylmorpholin-4-yl)-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-(2,2-dimethylmorpholin-4-yl)-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-(2,2-dimethylmorpholin-4-yl)-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCNC(COc2cc(C(=O)O)c(N3CCOC(C)(C)C3)nc2Cl)C1.
What is the InChIKey of 6-chloro-2-(2,2-dimethylmorpholin-4-yl)-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid?
The InChIKey is RJNPREDMEWDNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN4O6/c1-21(2,3)33-20(30)26-7-6-24-14(11-26)12-31-16-10-15(19(28)29)18(25-17(16)23)27-8-9-32-22(4,5)13-27/h10,14,24H,6-9,11-13H2,1-5H3,(H,28,29).
What are the key properties of 6-chloro-2-(2,2-dimethylmorpholin-4-yl)-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid?
6-chloro-2-(2,2-dimethylmorpholin-4-yl)-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid has a molecular weight of 484.98 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(2,2-dimethylmorpholin-4-yl)-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 175828498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).