CID 165082003

C61H79BBr4Cl2N4NaO8 — CID 165082003

IUPAC—
SMILESCC1CC(C(=O)c2cccc(Br)c2)C(=O)N(C(=O)OC(C)(C)C)C1.CC1CCC(=O)N(C(=O)OC(C)(C)C)C1.C[C@@H]1CC[C@@H](c2cccc(Br)c2)NC1.Cc1ccc(C2=NCC(C)CC2)cc1Br.Cl.O=C(Cl)c1cccc(Br)c1.[B].[H-].[Na+]
InChIInChI=1S/C18H22BrNO4.C13H16BrN.C12H16BrN.C11H19NO3.C7H4BrClO.B.ClH.Na.H/c1-11-8-14(15(21)12-6-5-7-13(19)9-12)16(22)20(10-11)17(23)24-18(2,3)4;1-9-3-6-13(15-8-9)11-5-4-10(2)12(14)7-11;1-9-5-6-12(14-8-9)10-3-2-4-11(13)7-10;1-8-5-6-9(13)12(7-8)10(14)15-11(2,3)4;8-6-3-1-2-5(4-6)7(9)10;;;;/h5-7,9,11,14H,8,10H2,1-4H3;4-5,7,9H,3,6,8H2,1-2H3;2-4,7,9,12,14H,5-6,8H2,1H3;8H,5-7H2,1-4H3;1-4H;;1H;;/q;;;;;;;+1;-1/t;;9-,12+;;;;;;/m..1....../s1
InChIKeyWTKQSLQOJUZAHS-DFVPNFRKSA-N
MW1420.65 g/mol
LogP13.70
Rot. Bonds5

About CID 165082003

CID 165082003 (PubChem CID 165082003) has the molecular formula C61H79BBr4Cl2N4NaO8 and a molecular weight of 1420.65 g/mol.

Molecular Properties

Compound NameCID 165082003
PubChem CID165082003
Molecular FormulaC61H79BBr4Cl2N4NaO8
Molecular Weight1420.65 g/mol
Exact Mass1415.20
IUPAC Name—
SMILESCC1CC(C(=O)c2cccc(Br)c2)C(=O)N(C(=O)OC(C)(C)C)C1.CC1CCC(=O)N(C(=O)OC(C)(C)C)C1.C[C@@H]1CC[C@@H](c2cccc(Br)c2)NC1.Cc1ccc(C2=NCC(C)CC2)cc1Br.Cl.O=C(Cl)c1cccc(Br)c1.[B].[H-].[Na+]
InChIInChI=1S/C18H22BrNO4.C13H16BrN.C12H16BrN.C11H19NO3.C7H4BrClO.B.ClH.Na.H/c1-11-8-14(15(21)12-6-5-7-13(19)9-12)16(22)20(10-11)17(23)24-18(2,3)4;1-9-3-6-13(15-8-9)11-5-4-10(2)12(14)7-11;1-9-5-6-12(14-8-9)10-3-2-4-11(13)7-10;1-8-5-6-9(13)12(7-8)10(14)15-11(2,3)4;8-6-3-1-2-5(4-6)7(9)10;;;;/h5-7,9,11,14H,8,10H2,1-4H3;4-5,7,9H,3,6,8H2,1-2H3;2-4,7,9,12,14H,5-6,8H2,1H3;8H,5-7H2,1-4H3;1-4H;;1H;;/q;;;;;;;+1;-1/t;;9-,12+;;;;;;/m..1....../s1
InChIKeyWTKQSLQOJUZAHS-DFVPNFRKSA-N
XLogP13.70
TPSA151.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001420.65
LogP ≤ 513.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 165104963
CID 165104963
tert-butyl 5-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidine-1-carboxylate
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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 4-(3-bromobenzoyl)piperidine-1-carboxylate
CID 171314862
tert-butyl (4R,5S)-5-[3-(2,5-dimethylphenyl)phenyl]-2-oxo-4-phenylpiperidine-1-carboxylate
CID 67000991
tert-butyl (2R)-2-(3-bromophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate
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CID 167669781
CID 167669781
tert-butyl 3-(4-bromobenzoyl)-2-oxopiperidine-1-carboxylate
CID 90458862

Frequently Asked Questions

What is the IUPAC name of CID 165082003?
The IUPAC name of CID 165082003 (CID 165082003) is not available.
What is the SMILES notation for CID 165082003?
The canonical SMILES for CID 165082003 is CC1CC(C(=O)c2cccc(Br)c2)C(=O)N(C(=O)OC(C)(C)C)C1.CC1CCC(=O)N(C(=O)OC(C)(C)C)C1.C[C@@H]1CC[C@@H](c2cccc(Br)c2)NC1.Cc1ccc(C2=NCC(C)CC2)cc1Br.Cl.O=C(Cl)c1cccc(Br)c1.[B].[H-].[Na+].
What is the InChIKey of CID 165082003?
The InChIKey is WTKQSLQOJUZAHS-DFVPNFRKSA-N. The full InChI is InChI=1S/C18H22BrNO4.C13H16BrN.C12H16BrN.C11H19NO3.C7H4BrClO.B.ClH.Na.H/c1-11-8-14(15(21)12-6-5-7-13(19)9-12)16(22)20(10-11)17(23)24-18(2,3)4;1-9-3-6-13(15-8-9)11-5-4-10(2)12(14)7-11;1-9-5-6-12(14-8-9)10-3-2-4-11(13)7-10;1-8-5-6-9(13)12(7-8)10(14)15-11(2,3)4;8-6-3-1-2-5(4-6)7(9)10;;;;/h5-7,9,11,14H,8,10H2,1-4H3;4-5,7,9H,3,6,8H2,1-2H3;2-4,7,9,12,14H,5-6,8H2,1H3;8H,5-7H2,1-4H3;1-4H;;1H;;/q;;;;;;;+1;-1/t;;9-,12+;;;;;;/m..1....../s1.
What are the key properties of CID 165082003?
CID 165082003 has a molecular weight of 1420.65 g/mol, XLogP of 13.70, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165082003 is sourced from PubChem (CID 165082003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).