CID 158847348

C61H87BF3N9NaO19 — CID 158847348

IUPAC—
SMILESC.CC(=O)OCc1cccc(N)n1.CC(=O)OCc1cccc(NC(=O)OC(C)(C)C)n1.CC(C)(C)O.CC(C)(C)OC(=O)Nc1cccc(CO)n1.CCOC(=O)c1cccc(C(=O)O)n1.CCOC(=O)c1cccc(NC(=O)OC(C)(C)C)n1.O=CC(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/2C13H18N2O4.C11H16N2O3.C9H9NO4.C8H10N2O2.C4H10O.C2HF3O.CH4.B.Na.H/c1-9(16)18-8-10-6-5-7-11(14-10)15-12(17)19-13(2,3)4;1-5-18-11(16)9-7-6-8-10(14-9)15-12(17)19-13(2,3)4;1-11(2,3)16-10(15)13-9-6-4-5-8(7-14)12-9;1-2-14-9(13)7-5-3-4-6(10-7)8(11)12;1-6(11)12-5-7-3-2-4-8(9)10-7;1-4(2,3)5;3-2(4,5)1-6;;;;/h5-7H,8H2,1-4H3,(H,14,15,17);6-8H,5H2,1-4H3,(H,14,15,17);4-6,14H,7H2,1-3H3,(H,12,13,15);3-5H,2H2,1H3,(H,11,12);2-4H,5H2,1H3,(H2,9,10);5H,1-3H3;1H;1H4;;;/q;;;;;;;;;+1;-1
InChIKeyCHEGCFXHTKKOSX-UHFFFAOYSA-N
MW1341.21 g/mol
LogP7.60
Rot. Bonds13

About CID 158847348

CID 158847348 (PubChem CID 158847348) has the molecular formula C61H87BF3N9NaO19 and a molecular weight of 1341.21 g/mol.

Molecular Properties

Compound NameCID 158847348
PubChem CID158847348
Molecular FormulaC61H87BF3N9NaO19
Molecular Weight1341.21 g/mol
Exact Mass1340.61
IUPAC Name—
SMILESC.CC(=O)OCc1cccc(N)n1.CC(=O)OCc1cccc(NC(=O)OC(C)(C)C)n1.CC(C)(C)O.CC(C)(C)OC(=O)Nc1cccc(CO)n1.CCOC(=O)c1cccc(C(=O)O)n1.CCOC(=O)c1cccc(NC(=O)OC(C)(C)C)n1.O=CC(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/2C13H18N2O4.C11H16N2O3.C9H9NO4.C8H10N2O2.C4H10O.C2HF3O.CH4.B.Na.H/c1-9(16)18-8-10-6-5-7-11(14-10)15-12(17)19-13(2,3)4;1-5-18-11(16)9-7-6-8-10(14-9)15-12(17)19-13(2,3)4;1-11(2,3)16-10(15)13-9-6-4-5-8(7-14)12-9;1-2-14-9(13)7-5-3-4-6(10-7)8(11)12;1-6(11)12-5-7-3-2-4-8(9)10-7;1-4(2,3)5;3-2(4,5)1-6;;;;/h5-7H,8H2,1-4H3,(H,14,15,17);6-8H,5H2,1-4H3,(H,14,15,17);4-6,14H,7H2,1-3H3,(H,12,13,15);3-5H,2H2,1H3,(H,11,12);2-4H,5H2,1H3,(H2,9,10);5H,1-3H3;1H;1H4;;;/q;;;;;;;;;+1;-1
InChIKeyCHEGCFXHTKKOSX-UHFFFAOYSA-N
XLogP7.60
TPSA405.49 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds13
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001341.21
LogP ≤ 57.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Methanol;methyl 6-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate
CID 139042833
Methyl 6-[[6-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;dihydrate
CID 139123612
Methyl 6-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;dihydrate
CID 168336452
6-acetamidopyridine-2-carboxylic acid;6-aminopyridine-2-carboxylic acid;ethyl 6-aminopyridine-2-carboxylate;N-(6-methyl-2-pyridinyl)acetamide;dihydrochloride
CID 157563801
sodium;tert-butyl N-[6-(difluoromethoxy)-2-pyridinyl]carbamate;2-chloro-2,2-difluoroacetate;6-(difluoromethoxy)pyridin-2-amine;6-(difluoromethoxy)pyridine-2-carboxylic acid;methyl 6-(difluoromethoxy)pyridine-2-carboxylate;methyl 6-oxo-1H-pyridine-2-carboxylate;6-oxo-1H-pyridine-2-carboxylic acid
CID 160191724
6-[[6-[[6-[[6-(Phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylic acid
CID 101799329
Methyl 6-[[6-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate
CID 101891434
Methyl 6-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate
CID 102451063

Frequently Asked Questions

What is the IUPAC name of CID 158847348?
The IUPAC name of CID 158847348 (CID 158847348) is not available.
What is the SMILES notation for CID 158847348?
The canonical SMILES for CID 158847348 is C.CC(=O)OCc1cccc(N)n1.CC(=O)OCc1cccc(NC(=O)OC(C)(C)C)n1.CC(C)(C)O.CC(C)(C)OC(=O)Nc1cccc(CO)n1.CCOC(=O)c1cccc(C(=O)O)n1.CCOC(=O)c1cccc(NC(=O)OC(C)(C)C)n1.O=CC(F)(F)F.[B].[H-].[Na+].
What is the InChIKey of CID 158847348?
The InChIKey is CHEGCFXHTKKOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H18N2O4.C11H16N2O3.C9H9NO4.C8H10N2O2.C4H10O.C2HF3O.CH4.B.Na.H/c1-9(16)18-8-10-6-5-7-11(14-10)15-12(17)19-13(2,3)4;1-5-18-11(16)9-7-6-8-10(14-9)15-12(17)19-13(2,3)4;1-11(2,3)16-10(15)13-9-6-4-5-8(7-14)12-9;1-2-14-9(13)7-5-3-4-6(10-7)8(11)12;1-6(11)12-5-7-3-2-4-8(9)10-7;1-4(2,3)5;3-2(4,5)1-6;;;;/h5-7H,8H2,1-4H3,(H,14,15,17);6-8H,5H2,1-4H3,(H,14,15,17);4-6,14H,7H2,1-3H3,(H,12,13,15);3-5H,2H2,1H3,(H,11,12);2-4H,5H2,1H3,(H2,9,10);5H,1-3H3;1H;1H4;;;/q;;;;;;;;;+1;-1.
What are the key properties of CID 158847348?
CID 158847348 has a molecular weight of 1341.21 g/mol, XLogP of 7.60, 13 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158847348 is sourced from PubChem (CID 158847348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).