dicesium;2-[[2-chloro-5-(hydroxymethyl)-4-pyridinyl]amino]propan-1-ol;6-chloro-4-(1-hydroxypropan-2-ylamino)pyridine-3-carbaldehyde;ethyl 6-chloro-4-(oxetan-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;methyl 2-phenylacetate;oxetan-3-amine;oxido formate

C50H63Cl5Cs2N8O15 — CID 159396054

IUPACdicesium;2-[[2-chloro-5-(hydroxymethyl)-4-pyridinyl]amino]propan-1-ol;6-chloro-4-(1-hydroxypropan-2-ylamino)pyridine-3-carbaldehyde;ethyl 6-chloro-4-(oxetan-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;methyl 2-phenylacetate;oxetan-3-amine;oxido formate
SMILESCC(CO)Nc1cc(Cl)ncc1C=O.CC(CO)Nc1cc(Cl)ncc1CO.CCOC(=O)c1cnc(Cl)cc1Cl.CCOC(=O)c1cnc(Cl)cc1NC1COC1.COC(=O)Cc1ccccc1.NC1COC1.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C11H13ClN2O3.C9H13ClN2O2.C9H11ClN2O2.C9H10O2.C8H7Cl2NO2.C3H7NO.CH2O3.2Cs.H/c1-2-17-11(15)8-4-13-10(12)3-9(8)14-7-5-16-6-7;2*1-6(4-13)12-8-2-9(10)11-3-7(8)5-14;1-11-9(10)7-8-5-3-2-4-6-8;1-2-13-8(12)5-4-11-7(10)3-6(5)9;4-3-1-5-2-3;2-1-4-3;;;/h3-4,7H,2,5-6H2,1H3,(H,13,14);2-3,6,13-14H,4-5H2,1H3,(H,11,12);2-3,5-6,13H,4H2,1H3,(H,11,12);2-6H,7H2,1H3;3-4H,2H2,1H3;3H,1-2,4H2;1,3H;;;/q;;;;;;;2*+1;-1/p-1
InChIKeyDWHJPVDMBKTHIU-UHFFFAOYSA-M
MW1459.17 g/mol
LogP-0.05
Rot. Bonds17

About dicesium;2-[[2-chloro-5-(hydroxymethyl)-4-pyridinyl]amino]propan-1-ol;6-chloro-4-(1-hydroxypropan-2-ylamino)pyridine-3-carbaldehyde;ethyl 6-chloro-4-(oxetan-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;methyl 2-phenylacetate;oxetan-3-amine;oxido formate

dicesium;2-[[2-chloro-5-(hydroxymethyl)-4-pyridinyl]amino]propan-1-ol;6-chloro-4-(1-hydroxypropan-2-ylamino)pyridine-3-carbaldehyde;ethyl 6-chloro-4-(oxetan-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;methyl 2-phenylacetate;oxetan-3-amine;oxido formate (PubChem CID 159396054) has the molecular formula C50H63Cl5Cs2N8O15 and a molecular weight of 1459.17 g/mol. Its IUPAC name is dicesium;2-[[2-chloro-5-(hydroxymethyl)-4-pyridinyl]amino]propan-1-ol;6-chloro-4-(1-hydroxypropan-2-ylamino)pyridine-3-carbaldehyde;ethyl 6-chloro-4-(oxetan-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;methyl 2-phenylacetate;oxetan-3-amine;oxido formate.

Molecular Properties

Compound Namedicesium;2-[[2-chloro-5-(hydroxymethyl)-4-pyridinyl]amino]propan-1-ol;6-chloro-4-(1-hydroxypropan-2-ylamino)pyridine-3-carbaldehyde;ethyl 6-chloro-4-(oxetan-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;methyl 2-phenylacetate;oxetan-3-amine;oxido formate
PubChem CID159396054
Molecular FormulaC50H63Cl5Cs2N8O15
Molecular Weight1459.17 g/mol
Exact Mass1456.10
IUPAC Namedicesium;2-[[2-chloro-5-(hydroxymethyl)-4-pyridinyl]amino]propan-1-ol;6-chloro-4-(1-hydroxypropan-2-ylamino)pyridine-3-carbaldehyde;ethyl 6-chloro-4-(oxetan-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;methyl 2-phenylacetate;oxetan-3-amine;oxido formate
SMILESCC(CO)Nc1cc(Cl)ncc1C=O.CC(CO)Nc1cc(Cl)ncc1CO.CCOC(=O)c1cnc(Cl)cc1Cl.CCOC(=O)c1cnc(Cl)cc1NC1COC1.COC(=O)Cc1ccccc1.NC1COC1.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C11H13ClN2O3.C9H13ClN2O2.C9H11ClN2O2.C9H10O2.C8H7Cl2NO2.C3H7NO.CH2O3.2Cs.H/c1-2-17-11(15)8-4-13-10(12)3-9(8)14-7-5-16-6-7;2*1-6(4-13)12-8-2-9(10)11-3-7(8)5-14;1-11-9(10)7-8-5-3-2-4-6-8;1-2-13-8(12)5-4-11-7(10)3-6(5)9;4-3-1-5-2-3;2-1-4-3;;;/h3-4,7H,2,5-6H2,1H3,(H,13,14);2-3,6,13-14H,4-5H2,1H3,(H,11,12);2-3,5-6,13H,4H2,1H3,(H,11,12);2-6H,7H2,1H3;3-4H,2H2,1H3;3H,1-2,4H2;1,3H;;;/q;;;;;;;2*+1;-1/p-1
InChIKeyDWHJPVDMBKTHIU-UHFFFAOYSA-M
XLogP-0.05
TPSA338.15 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001459.17
LogP ≤ 5-0.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicesium;2-[[2-chloro-5-(hydroxymethyl)-4-pyridinyl]amino]propan-1-ol;6-chloro-4-(1-hydroxypropan-2-ylamino)pyridine-3-carbaldehyde;ethyl 6-chloro-4-(oxetan-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;methyl 2-phenylacetate;oxetan-3-amine;oxido formate?
The IUPAC name of dicesium;2-[[2-chloro-5-(hydroxymethyl)-4-pyridinyl]amino]propan-1-ol;6-chloro-4-(1-hydroxypropan-2-ylamino)pyridine-3-carbaldehyde;ethyl 6-chloro-4-(oxetan-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;methyl 2-phenylacetate;oxetan-3-amine;oxido formate (CID 159396054) is dicesium;2-[[2-chloro-5-(hydroxymethyl)-4-pyridinyl]amino]propan-1-ol;6-chloro-4-(1-hydroxypropan-2-ylamino)pyridine-3-carbaldehyde;ethyl 6-chloro-4-(oxetan-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;methyl 2-phenylacetate;oxetan-3-amine;oxido formate.
What is the SMILES notation for dicesium;2-[[2-chloro-5-(hydroxymethyl)-4-pyridinyl]amino]propan-1-ol;6-chloro-4-(1-hydroxypropan-2-ylamino)pyridine-3-carbaldehyde;ethyl 6-chloro-4-(oxetan-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;methyl 2-phenylacetate;oxetan-3-amine;oxido formate?
The canonical SMILES for dicesium;2-[[2-chloro-5-(hydroxymethyl)-4-pyridinyl]amino]propan-1-ol;6-chloro-4-(1-hydroxypropan-2-ylamino)pyridine-3-carbaldehyde;ethyl 6-chloro-4-(oxetan-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;methyl 2-phenylacetate;oxetan-3-amine;oxido formate is CC(CO)Nc1cc(Cl)ncc1C=O.CC(CO)Nc1cc(Cl)ncc1CO.CCOC(=O)c1cnc(Cl)cc1Cl.CCOC(=O)c1cnc(Cl)cc1NC1COC1.COC(=O)Cc1ccccc1.NC1COC1.O=CO[O-].[Cs+].[Cs+].[H-].
What is the InChIKey of dicesium;2-[[2-chloro-5-(hydroxymethyl)-4-pyridinyl]amino]propan-1-ol;6-chloro-4-(1-hydroxypropan-2-ylamino)pyridine-3-carbaldehyde;ethyl 6-chloro-4-(oxetan-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;methyl 2-phenylacetate;oxetan-3-amine;oxido formate?
The InChIKey is DWHJPVDMBKTHIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13ClN2O3.C9H13ClN2O2.C9H11ClN2O2.C9H10O2.C8H7Cl2NO2.C3H7NO.CH2O3.2Cs.H/c1-2-17-11(15)8-4-13-10(12)3-9(8)14-7-5-16-6-7;2*1-6(4-13)12-8-2-9(10)11-3-7(8)5-14;1-11-9(10)7-8-5-3-2-4-6-8;1-2-13-8(12)5-4-11-7(10)3-6(5)9;4-3-1-5-2-3;2-1-4-3;;;/h3-4,7H,2,5-6H2,1H3,(H,13,14);2-3,6,13-14H,4-5H2,1H3,(H,11,12);2-3,5-6,13H,4H2,1H3,(H,11,12);2-6H,7H2,1H3;3-4H,2H2,1H3;3H,1-2,4H2;1,3H;;;/q;;;;;;;2*+1;-1/p-1.
What are the key properties of dicesium;2-[[2-chloro-5-(hydroxymethyl)-4-pyridinyl]amino]propan-1-ol;6-chloro-4-(1-hydroxypropan-2-ylamino)pyridine-3-carbaldehyde;ethyl 6-chloro-4-(oxetan-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;methyl 2-phenylacetate;oxetan-3-amine;oxido formate?
dicesium;2-[[2-chloro-5-(hydroxymethyl)-4-pyridinyl]amino]propan-1-ol;6-chloro-4-(1-hydroxypropan-2-ylamino)pyridine-3-carbaldehyde;ethyl 6-chloro-4-(oxetan-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;methyl 2-phenylacetate;oxetan-3-amine;oxido formate has a molecular weight of 1459.17 g/mol, XLogP of -0.05, 17 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;2-[[2-chloro-5-(hydroxymethyl)-4-pyridinyl]amino]propan-1-ol;6-chloro-4-(1-hydroxypropan-2-ylamino)pyridine-3-carbaldehyde;ethyl 6-chloro-4-(oxetan-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;hydride;methyl 2-phenylacetate;oxetan-3-amine;oxido formate is sourced from PubChem (CID 159396054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).