CID 158098763

C40H54BIN4O8 — CID 158098763

IUPAC—
SMILESCC(C)(O)C(C)(C)O.COC(=O)c1ccc(C)c(-c2cnc(C3CCOCC3)[nH]2)c1.Ic1cnc(C2CCOCC2)[nH]1.[B]c1cc(C(=O)OC)ccc1C
InChIInChI=1S/C17H20N2O3.C9H9BO2.C8H11IN2O.C6H14O2/c1-11-3-4-13(17(20)21-2)9-14(11)15-10-18-16(19-15)12-5-7-22-8-6-12;1-6-3-4-7(5-8(6)10)9(11)12-2;9-7-5-10-8(11-7)6-1-3-12-4-2-6;1-5(2,7)6(3,4)8/h3-4,9-10,12H,5-8H2,1-2H3,(H,18,19);3-5H,1-2H3;5-6H,1-4H2,(H,10,11);7-8H,1-4H3
InChIKeyYYNODRVAQVOYOE-UHFFFAOYSA-N
MW856.61 g/mol
LogP6.08
Rot. Bonds6

About CID 158098763

CID 158098763 (PubChem CID 158098763) has the molecular formula C40H54BIN4O8 and a molecular weight of 856.61 g/mol.

Molecular Properties

Compound NameCID 158098763
PubChem CID158098763
Molecular FormulaC40H54BIN4O8
Molecular Weight856.61 g/mol
Exact Mass856.31
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O.COC(=O)c1ccc(C)c(-c2cnc(C3CCOCC3)[nH]2)c1.Ic1cnc(C2CCOCC2)[nH]1.[B]c1cc(C(=O)OC)ccc1C
InChIInChI=1S/C17H20N2O3.C9H9BO2.C8H11IN2O.C6H14O2/c1-11-3-4-13(17(20)21-2)9-14(11)15-10-18-16(19-15)12-5-7-22-8-6-12;1-6-3-4-7(5-8(6)10)9(11)12-2;9-7-5-10-8(11-7)6-1-3-12-4-2-6;1-5(2,7)6(3,4)8/h3-4,9-10,12H,5-8H2,1-2H3,(H,18,19);3-5H,1-2H3;5-6H,1-4H2,(H,10,11);7-8H,1-4H3
InChIKeyYYNODRVAQVOYOE-UHFFFAOYSA-N
XLogP6.08
TPSA168.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.61
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(2-cyclopropylethyl)-1H-imidazol-5-yl]-4-methylbenzoate
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methyl 3-methyl-4-(oxan-4-yl)benzoate
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methyl 4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoate
CID 155312908
methyl 8-(oxan-4-yl)-5,6-dihydronaphthalene-2-carboxylate
CID 58406691
methyl 3-(4-chloro-1H-pyrazol-5-yl)-4-methylbenzoate
CID 90030357
methyl 3-methyl-4-(oxepan-4-ylamino)benzoate
CID 65081947
methyl 2-cycloheptyl-1H-imidazole-5-carboxylate
CID 65399999
methyl 4-[[5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148276
methyl 3-cyclopropyl-8-methylquinoline-6-carboxylate
CID 165133811
methyl 4-methylsulfanyl-3-(oxan-4-yloxy)benzoate
CID 23204582
methyl 4-[(5-cyclopropyl-1,2-oxazol-4-yl)sulfamoyl]-3-methylbenzoate
CID 146092511
methyl 4-[(oxan-4-ylamino)methyl]benzoate
CID 43609902

Frequently Asked Questions

What is the IUPAC name of CID 158098763?
The IUPAC name of CID 158098763 (CID 158098763) is not available.
What is the SMILES notation for CID 158098763?
The canonical SMILES for CID 158098763 is CC(C)(O)C(C)(C)O.COC(=O)c1ccc(C)c(-c2cnc(C3CCOCC3)[nH]2)c1.Ic1cnc(C2CCOCC2)[nH]1.[B]c1cc(C(=O)OC)ccc1C.
What is the InChIKey of CID 158098763?
The InChIKey is YYNODRVAQVOYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3.C9H9BO2.C8H11IN2O.C6H14O2/c1-11-3-4-13(17(20)21-2)9-14(11)15-10-18-16(19-15)12-5-7-22-8-6-12;1-6-3-4-7(5-8(6)10)9(11)12-2;9-7-5-10-8(11-7)6-1-3-12-4-2-6;1-5(2,7)6(3,4)8/h3-4,9-10,12H,5-8H2,1-2H3,(H,18,19);3-5H,1-2H3;5-6H,1-4H2,(H,10,11);7-8H,1-4H3.
What are the key properties of CID 158098763?
CID 158098763 has a molecular weight of 856.61 g/mol, XLogP of 6.08, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158098763 is sourced from PubChem (CID 158098763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).