CID 161256467

C39H41BCl4N7O3 — CID 161256467

IUPAC—
SMILESC.CC(=O)O.Cc1ccccn1.Clc1nc(Cl)c2c(n1)CN(C1CCc3ccccc31)C2.Clc1nc(Cl)c2c(n1)CNC2.O=C1CCc2ccccc21.[B]
InChIInChI=1S/C15H13Cl2N3.C9H8O.C6H5Cl2N3.C6H7N.C2H4O2.CH4.B/c16-14-11-7-20(8-12(11)18-15(17)19-14)13-6-5-9-3-1-2-4-10(9)13;10-9-6-5-7-3-1-2-4-8(7)9;7-5-3-1-9-2-4(3)10-6(8)11-5;1-6-4-2-3-5-7-6;1-2(3)4;;/h1-4,13H,5-8H2;1-4H,5-6H2;9H,1-2H2;2-5H,1H3;1H3,(H,3,4);1H4;
InChIKeyLKAHHALNTKINSE-UHFFFAOYSA-N
MW808.43 g/mol
LogP8.72
Rot. Bonds1

About CID 161256467

CID 161256467 (PubChem CID 161256467) has the molecular formula C39H41BCl4N7O3 and a molecular weight of 808.43 g/mol.

Molecular Properties

Compound NameCID 161256467
PubChem CID161256467
Molecular FormulaC39H41BCl4N7O3
Molecular Weight808.43 g/mol
Exact Mass806.21
IUPAC Name—
SMILESC.CC(=O)O.Cc1ccccn1.Clc1nc(Cl)c2c(n1)CN(C1CCc3ccccc31)C2.Clc1nc(Cl)c2c(n1)CNC2.O=C1CCc2ccccc21.[B]
InChIInChI=1S/C15H13Cl2N3.C9H8O.C6H5Cl2N3.C6H7N.C2H4O2.CH4.B/c16-14-11-7-20(8-12(11)18-15(17)19-14)13-6-5-9-3-1-2-4-10(9)13;10-9-6-5-7-3-1-2-4-8(7)9;7-5-3-1-9-2-4(3)10-6(8)11-5;1-6-4-2-3-5-7-6;1-2(3)4;;/h1-4,13H,5-8H2;1-4H,5-6H2;9H,1-2H2;2-5H,1H3;1H3,(H,3,4);1H4;
InChIKeyLKAHHALNTKINSE-UHFFFAOYSA-N
XLogP8.72
TPSA134.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.43
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;ethane;2-methyl-1H-imidazole
CID 156843342
2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;prop-1-yne
CID 156843270
1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]prop-2-en-1-one
CID 156843783
4-(2,3-dihydro-1H-inden-1-yl)morpholine-2-carboxylic acid
CID 65067081
4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-2,3-dihydroinden-1-one
CID 114080982
2,6-dichloro-7-(2,3-dihydro-1H-inden-1-yl)purine
CID 16733520
2-cyclopropylacetic acid;ethane;2-methylpyridine
CID 145428702
4-chloro-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;methane
CID 155687907
3-(2,3-dihydro-1H-inden-1-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylic acid
CID 129279428
1-(1,2,3,4-tetrahydronaphthalen-1-yl)azetidine-3-carboxylic acid
CID 65072102
1-[(1S)-2,3-dihydro-1H-inden-1-yl]piperazine
CID 30634298
1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-2-one
CID 102593110

Frequently Asked Questions

What is the IUPAC name of CID 161256467?
The IUPAC name of CID 161256467 (CID 161256467) is not available.
What is the SMILES notation for CID 161256467?
The canonical SMILES for CID 161256467 is C.CC(=O)O.Cc1ccccn1.Clc1nc(Cl)c2c(n1)CN(C1CCc3ccccc31)C2.Clc1nc(Cl)c2c(n1)CNC2.O=C1CCc2ccccc21.[B].
What is the InChIKey of CID 161256467?
The InChIKey is LKAHHALNTKINSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3.C9H8O.C6H5Cl2N3.C6H7N.C2H4O2.CH4.B/c16-14-11-7-20(8-12(11)18-15(17)19-14)13-6-5-9-3-1-2-4-10(9)13;10-9-6-5-7-3-1-2-4-8(7)9;7-5-3-1-9-2-4(3)10-6(8)11-5;1-6-4-2-3-5-7-6;1-2(3)4;;/h1-4,13H,5-8H2;1-4H,5-6H2;9H,1-2H2;2-5H,1H3;1H3,(H,3,4);1H4;.
What are the key properties of CID 161256467?
CID 161256467 has a molecular weight of 808.43 g/mol, XLogP of 8.72, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161256467 is sourced from PubChem (CID 161256467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).