CID 159738279

C55H61BIN8O4 — CID 159738279

IUPAC—
SMILESC.CC.Cc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2nc(C3CC3)n(C)c12.Cc1ccc2ncccc2c1[B]O.Cc1noc(C)c1-c1cc(I)c2c(c1)nc(C1CC1)n2C.O
InChIInChI=1S/C26H24N4O.C16H16IN3O.C10H9BNO.C2H6.CH4.H2O/c1-14-7-10-21-19(6-5-11-27-21)23(14)20-12-18(24-15(2)29-31-16(24)3)13-22-25(20)30(4)26(28-22)17-8-9-17;1-8-14(9(2)21-19-8)11-6-12(17)15-13(7-11)18-16(20(15)3)10-4-5-10;1-7-4-5-9-8(10(7)11-13)3-2-6-12-9;1-2;;/h5-7,10-13,17H,8-9H2,1-4H3;6-7,10H,4-5H2,1-3H3;2-6,13H,1H3;1-2H3;1H4;1H2
InChIKeyKZVCDMCUCOHURB-UHFFFAOYSA-N
MW1035.86 g/mol
LogP12.19
Rot. Bonds6

About CID 159738279

CID 159738279 (PubChem CID 159738279) has the molecular formula C55H61BIN8O4 and a molecular weight of 1035.86 g/mol.

Molecular Properties

Compound NameCID 159738279
PubChem CID159738279
Molecular FormulaC55H61BIN8O4
Molecular Weight1035.86 g/mol
Exact Mass1035.40
IUPAC Name—
SMILESC.CC.Cc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2nc(C3CC3)n(C)c12.Cc1ccc2ncccc2c1[B]O.Cc1noc(C)c1-c1cc(I)c2c(c1)nc(C1CC1)n2C.O
InChIInChI=1S/C26H24N4O.C16H16IN3O.C10H9BNO.C2H6.CH4.H2O/c1-14-7-10-21-19(6-5-11-27-21)23(14)20-12-18(24-15(2)29-31-16(24)3)13-22-25(20)30(4)26(28-22)17-8-9-17;1-8-14(9(2)21-19-8)11-6-12(17)15-13(7-11)18-16(20(15)3)10-4-5-10;1-7-4-5-9-8(10(7)11-13)3-2-6-12-9;1-2;;/h5-7,10-13,17H,8-9H2,1-4H3;6-7,10H,4-5H2,1-3H3;2-6,13H,1H3;1-2H3;1H4;1H2
InChIKeyKZVCDMCUCOHURB-UHFFFAOYSA-N
XLogP12.19
TPSA165.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.86
LogP ≤ 512.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze CID 159738279 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-dimethyl-4-[2-methyl-7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;4-(7-iodo-2-methyl-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole
CID 159395312
2-cyclopropyl-3-methyl-5-quinolin-6-ylimidazol-4-amine
CID 63968686
N-cyclopentyl-2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-amine;4-(2-cyclopropyl-7-iodo-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole;N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-1H-benzimidazol-2-yl]cyclopropanesulfonamide;methane;methyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methylbenzimidazole-4-carboxylate
CID 159742802
N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-methylquinolin-5-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-3,3,3-trifluoropropane-1-sulfonamide
CID 123335373
6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-iodo-1,3-dihydrobenzimidazol-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-methylnaphthalen-1-yl)-1,3-dihydrobenzimidazol-2-one;(2-methylnaphthalen-1-yl)boronic acid
CID 160745553
3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylbenzimidazol-4-yl]pentan-3-ol;ethane
CID 144744271
ethane;4-[8-methoxy-1-methyl-2-(oxan-4-yl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
CID 144547349
4-[5-(cyclopropylmethylsulfonyl)quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
CID 153079461
6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylbenzimidazol-2-yl]-1-methylpiperidin-2-one
CID 176984760
6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazoline-2-carboxamide
CID 175898277
3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-2-(trifluoromethyl)-3H-benzimidazol-5-yl]-2H-1,3-oxazole
CID 150866958
5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)-3H-1,3-benzoxazol-2-one;4,6-bis(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one;4,6-bis(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-1H-benzimidazol-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(1,4-dimethylpyrazol-5-yl)-1,3-dihydrobenzimidazol-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(1,4-dimethylpyrazol-5-yl)-3-methyl-1H-benzimidazol-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-methyl-4-(6-methylquinolin-5-yl)-1H-benzimidazol-2-one;5-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(6-methylquinolin-5-yl)-3H-1,3-benzoxazol-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-methylquinolin-5-yl)-1,3-dihydrobenzimidazol-2-one;5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1,3-dihydrobenzimidazol-4-yl]-1,6-dimethyl-3,4-dihydroquinolin-2-one;6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-phenylphenyl)-1,3-dihydrobenzimidazol-2-one
CID 157151951

Frequently Asked Questions

What is the IUPAC name of CID 159738279?
The IUPAC name of CID 159738279 (CID 159738279) is not available.
What is the SMILES notation for CID 159738279?
The canonical SMILES for CID 159738279 is C.CC.Cc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2nc(C3CC3)n(C)c12.Cc1ccc2ncccc2c1[B]O.Cc1noc(C)c1-c1cc(I)c2c(c1)nc(C1CC1)n2C.O.
What is the InChIKey of CID 159738279?
The InChIKey is KZVCDMCUCOHURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O.C16H16IN3O.C10H9BNO.C2H6.CH4.H2O/c1-14-7-10-21-19(6-5-11-27-21)23(14)20-12-18(24-15(2)29-31-16(24)3)13-22-25(20)30(4)26(28-22)17-8-9-17;1-8-14(9(2)21-19-8)11-6-12(17)15-13(7-11)18-16(20(15)3)10-4-5-10;1-7-4-5-9-8(10(7)11-13)3-2-6-12-9;1-2;;/h5-7,10-13,17H,8-9H2,1-4H3;6-7,10H,4-5H2,1-3H3;2-6,13H,1H3;1-2H3;1H4;1H2.
What are the key properties of CID 159738279?
CID 159738279 has a molecular weight of 1035.86 g/mol, XLogP of 12.19, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159738279 is sourced from PubChem (CID 159738279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).