CID 149113185

C20H25BI2NO6 — CID 149113185

IUPAC—
SMILESCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(I)C23[B]I2N3)CCCCC1
InChIInChI=1S/C20H25BI2NO6/c1-18(6-4-3-5-7-18)30-16(26)12-10-8-9-11(12)15(25)28-13(9)14(10)29-17(27)19(2,22)20-21-23(20)24-20/h9-14,24H,3-8H2,1-2H3
InChIKeyRKPBQISPXGQXTR-UHFFFAOYSA-N
MW640.04 g/mol
LogP2.48
Rot. Bonds5

About CID 149113185

CID 149113185 (PubChem CID 149113185) has the molecular formula C20H25BI2NO6 and a molecular weight of 640.04 g/mol.

Molecular Properties

Compound NameCID 149113185
PubChem CID149113185
Molecular FormulaC20H25BI2NO6
Molecular Weight640.04 g/mol
Exact Mass639.99
IUPAC Name—
SMILESCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(I)C23[B]I2N3)CCCCC1
InChIInChI=1S/C20H25BI2NO6/c1-18(6-4-3-5-7-18)30-16(26)12-10-8-9-11(12)15(25)28-13(9)14(10)29-17(27)19(2,22)20-21-23(20)24-20/h9-14,24H,3-8H2,1-2H3
InChIKeyRKPBQISPXGQXTR-UHFFFAOYSA-N
XLogP2.48
TPSA100.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.04
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(1-methylcyclopentyl) 2-methoxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 118563675
(1-methylcyclohexyl) 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 89027563
tert-butyl 2-[2-iodo-2-(1λ3-ioda-2-aza-4-azoniabicyclo[1.1.0]butan-3-yl)propanoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 163674483
CID 149212709
CID 149212709
CID 146891305
CID 146891305
(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)propanoate
CID 152968008
(1-methylcyclopentyl) 2-[2-[[2-[[7-methyl-4-(1-methylcyclopentyl)oxycarbonyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethyl]disulfanyl]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 138520018
2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 88942340
(1-ethylcyclopentyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 90991959
cyclopentyl 2-(3-iodo-2,2-dimethylpropanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 118312703
(4-phenylpiperidin-1-ium-4-yl) 2-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 167315239
4-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate
CID 164747341

Frequently Asked Questions

What is the IUPAC name of CID 149113185?
The IUPAC name of CID 149113185 (CID 149113185) is not available.
What is the SMILES notation for CID 149113185?
The canonical SMILES for CID 149113185 is CC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(I)C23[B]I2N3)CCCCC1.
What is the InChIKey of CID 149113185?
The InChIKey is RKPBQISPXGQXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BI2NO6/c1-18(6-4-3-5-7-18)30-16(26)12-10-8-9-11(12)15(25)28-13(9)14(10)29-17(27)19(2,22)20-21-23(20)24-20/h9-14,24H,3-8H2,1-2H3.
What are the key properties of CID 149113185?
CID 149113185 has a molecular weight of 640.04 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 149113185 is sourced from PubChem (CID 149113185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).