CID 159469413

C47H59BBr2K2N10NaO5UV — CID 159469413

IUPAC—
SMILESCCC(C(C)=O)n1ncn(-c2ccc(N3CCN(c4ccc(Br)cc4)CC3)cc2)c1=O.CCC(C(C)O)n1ncn(-c2ccc(N3CCN(c4ccc(Br)cc4)CC3)cc2)c1=O.CO.[B].[H-].[K].[K].[Na+].[U].[V]
InChIInChI=1S/C23H28BrN5O2.C23H26BrN5O2.CH4O.B.2K.Na.U.V.H/c2*1-3-22(17(2)30)29-23(31)28(16-25-29)21-10-8-20(9-11-21)27-14-12-26(13-15-27)19-6-4-18(24)5-7-19;1-2;;;;;;;/h4-11,16-17,22,30H,3,12-15H2,1-2H3;4-11,16,22H,3,12-15H2,1-2H3;2H,1H3;;;;;;;/q;;;;;;+1;;;-1
InChIKeyXXSCNNKQMVOGQT-UHFFFAOYSA-N
MW1404.83 g/mol
LogP2.70
Rot. Bonds12

About CID 159469413

CID 159469413 (PubChem CID 159469413) has the molecular formula C47H59BBr2K2N10NaO5UV and a molecular weight of 1404.83 g/mol.

Molecular Properties

Compound NameCID 159469413
PubChem CID159469413
Molecular FormulaC47H59BBr2K2N10NaO5UV
Molecular Weight1404.83 g/mol
Exact Mass1402.22
IUPAC Name—
SMILESCCC(C(C)=O)n1ncn(-c2ccc(N3CCN(c4ccc(Br)cc4)CC3)cc2)c1=O.CCC(C(C)O)n1ncn(-c2ccc(N3CCN(c4ccc(Br)cc4)CC3)cc2)c1=O.CO.[B].[H-].[K].[K].[Na+].[U].[V]
InChIInChI=1S/C23H28BrN5O2.C23H26BrN5O2.CH4O.B.2K.Na.U.V.H/c2*1-3-22(17(2)30)29-23(31)28(16-25-29)21-10-8-20(9-11-21)27-14-12-26(13-15-27)19-6-4-18(24)5-7-19;1-2;;;;;;;/h4-11,16-17,22,30H,3,12-15H2,1-2H3;4-11,16,22H,3,12-15H2,1-2H3;2H,1H3;;;;;;;/q;;;;;;+1;;;-1
InChIKeyXXSCNNKQMVOGQT-UHFFFAOYSA-N
XLogP2.70
TPSA150.13 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001404.83
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,3R)-2-hydroxypentan-3-yl]-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 129011657
2-[(2R,3S)-2-hydroxypentan-3-yl]-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one
CID 137411235
methyl 2-[4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5-oxo-1,2,4-triazol-1-yl]butanoate
CID 18510491
2-[(2S,3S)-2-hydroxypentan-3-yl]-4-[4-[4-[4-[[(3S,5S)-5-phenyl-5-(triazol-2-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 121405047
4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one
CID 137407513
4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-tert-butyl-1,2,4-triazol-3-one
CID 150404933
4-[4-[4-[4-[[(3R,5R)-5-(cyclopenta-2,4-dien-1-ylmethyl)-5-(2,3,5-trideuterio-4,6-difluorophenyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
CID 25241195
4-(4-aminophenyl)-2-butan-2-yl-1,2,4-triazol-3-one
CID 70169680
2-[(2S,3R)-3-aminobutan-2-yl]-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 57002993
4-[4-[4-[4-[[(2S,4R)-2-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
CID 155640320
4-[4-[4-[4-[[(5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one;hydrate
CID 102602642
4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one;sulfane
CID 159307480

Frequently Asked Questions

What is the IUPAC name of CID 159469413?
The IUPAC name of CID 159469413 (CID 159469413) is not available.
What is the SMILES notation for CID 159469413?
The canonical SMILES for CID 159469413 is CCC(C(C)=O)n1ncn(-c2ccc(N3CCN(c4ccc(Br)cc4)CC3)cc2)c1=O.CCC(C(C)O)n1ncn(-c2ccc(N3CCN(c4ccc(Br)cc4)CC3)cc2)c1=O.CO.[B].[H-].[K].[K].[Na+].[U].[V].
What is the InChIKey of CID 159469413?
The InChIKey is XXSCNNKQMVOGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN5O2.C23H26BrN5O2.CH4O.B.2K.Na.U.V.H/c2*1-3-22(17(2)30)29-23(31)28(16-25-29)21-10-8-20(9-11-21)27-14-12-26(13-15-27)19-6-4-18(24)5-7-19;1-2;;;;;;;/h4-11,16-17,22,30H,3,12-15H2,1-2H3;4-11,16,22H,3,12-15H2,1-2H3;2H,1H3;;;;;;;/q;;;;;;+1;;;-1.
What are the key properties of CID 159469413?
CID 159469413 has a molecular weight of 1404.83 g/mol, XLogP of 2.70, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159469413 is sourced from PubChem (CID 159469413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).