CID 165102479

C69H99B2F3N4NaO17S5 — CID 165102479

IUPAC—
SMILESCC1(C)OB(c2cccc(S(C)(=O)=O)c2)OC1(C)C.CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2cccc(S(C)(=O)=O)c2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2cccc(S(C)(=O)=O)c2)=NC1.C[C@@H]1CC[C@@H](c2cccc(S(C)(=O)=O)c2)NC1.[B].[H-].[Na+]
InChIInChI=1S/C18H25NO4S.C13H19BO4S.C13H19NO2S.C13H17NO2S.C12H18F3NO5S.B.Na.H/c1-13-9-10-16(19(12-13)17(20)23-18(2,3)4)14-7-6-8-15(11-14)24(5,21)22;1-12(2)13(3,4)18-14(17-12)10-7-6-8-11(9-10)19(5,15)16;2*1-10-6-7-13(14-9-10)11-4-3-5-12(8-11)17(2,15)16;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;;;/h6-8,10-11,13H,9,12H2,1-5H3;6-9H,1-5H3;3-5,8,10,13-14H,6-7,9H2,1-2H3;3-5,8,10H,6-7,9H2,1-2H3;6,8H,5,7H2,1-4H3;;;/q;;;;;;+1;-1/t;;10-,13+;;;;;/m..1...../s1
InChIKeyGXDDDNJUGKQMOC-HJIKHDTNSA-N
MW1518.50 g/mol
LogP9.26
Rot. Bonds10

About CID 165102479

CID 165102479 (PubChem CID 165102479) has the molecular formula C69H99B2F3N4NaO17S5 and a molecular weight of 1518.50 g/mol.

Molecular Properties

Compound NameCID 165102479
PubChem CID165102479
Molecular FormulaC69H99B2F3N4NaO17S5
Molecular Weight1518.50 g/mol
Exact Mass1517.56
IUPAC Name—
SMILESCC1(C)OB(c2cccc(S(C)(=O)=O)c2)OC1(C)C.CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2cccc(S(C)(=O)=O)c2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2cccc(S(C)(=O)=O)c2)=NC1.C[C@@H]1CC[C@@H](c2cccc(S(C)(=O)=O)c2)NC1.[B].[H-].[Na+]
InChIInChI=1S/C18H25NO4S.C13H19BO4S.C13H19NO2S.C13H17NO2S.C12H18F3NO5S.B.Na.H/c1-13-9-10-16(19(12-13)17(20)23-18(2,3)4)14-7-6-8-15(11-14)24(5,21)22;1-12(2)13(3,4)18-14(17-12)10-7-6-8-11(9-10)19(5,15)16;2*1-10-6-7-13(14-9-10)11-4-3-5-12(8-11)17(2,15)16;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;;;/h6-8,10-11,13H,9,12H2,1-5H3;6-9H,1-5H3;3-5,8,10,13-14H,6-7,9H2,1-2H3;3-5,8,10H,6-7,9H2,1-2H3;6,8H,5,7H2,1-4H3;;;/q;;;;;;+1;-1/t;;10-,13+;;;;;/m..1...../s1
InChIKeyGXDDDNJUGKQMOC-HJIKHDTNSA-N
XLogP9.26
TPSA281.86 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001518.50
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

CID 165104916
CID 165104916
CID 165104963
CID 165104963
CID 165037823
CID 165037823
tert-butyl (3S)-6-[4-[2-(dimethylamino)ethyl]phenyl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
CID 165029651
CID 167669781
CID 167669781
CID 165101630
CID 165101630
2-amino-4-chlorobenzenethiol;tert-butyl (3S)-6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylpropan-1-amine;3-(dimethylamino)-2-methylpropanoic acid;N,N-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-1-amine
CID 165033295
tert-butyl 3-methyl-6-[2-oxo-1-(2-trimethylsilylethoxymethyl)-3,4-dihydroquinolin-6-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;6-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)-1-(2-trimethylsilylethoxymethyl)-3,4-dihydroquinolin-2-one
CID 174054455
tert-butyl (3S)-3-methyl-6-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole
CID 165040140
tert-butyl (3S)-6-(2,3-dihydro-1-benzofuran-6-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169114261
tert-butyl 3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidine-1-carboxylate
CID 67000291
tert-butyl 3-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164753101

Frequently Asked Questions

What is the IUPAC name of CID 165102479?
The IUPAC name of CID 165102479 (CID 165102479) is not available.
What is the SMILES notation for CID 165102479?
The canonical SMILES for CID 165102479 is CC1(C)OB(c2cccc(S(C)(=O)=O)c2)OC1(C)C.CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2cccc(S(C)(=O)=O)c2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2cccc(S(C)(=O)=O)c2)=NC1.C[C@@H]1CC[C@@H](c2cccc(S(C)(=O)=O)c2)NC1.[B].[H-].[Na+].
What is the InChIKey of CID 165102479?
The InChIKey is GXDDDNJUGKQMOC-HJIKHDTNSA-N. The full InChI is InChI=1S/C18H25NO4S.C13H19BO4S.C13H19NO2S.C13H17NO2S.C12H18F3NO5S.B.Na.H/c1-13-9-10-16(19(12-13)17(20)23-18(2,3)4)14-7-6-8-15(11-14)24(5,21)22;1-12(2)13(3,4)18-14(17-12)10-7-6-8-11(9-10)19(5,15)16;2*1-10-6-7-13(14-9-10)11-4-3-5-12(8-11)17(2,15)16;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;;;/h6-8,10-11,13H,9,12H2,1-5H3;6-9H,1-5H3;3-5,8,10,13-14H,6-7,9H2,1-2H3;3-5,8,10H,6-7,9H2,1-2H3;6,8H,5,7H2,1-4H3;;;/q;;;;;;+1;-1/t;;10-,13+;;;;;/m..1...../s1.
What are the key properties of CID 165102479?
CID 165102479 has a molecular weight of 1518.50 g/mol, XLogP of 9.26, 10 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165102479 is sourced from PubChem (CID 165102479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).