CID 158326418

C23H33BN3O5 — CID 158326418

IUPAC—
SMILESC.CCOc1cn(CC)nc1C(=O)CC.COc1cc2nccc(OC)c2cc1OC.[B]
InChIInChI=1S/C12H13NO3.C10H16N2O2.CH4.B/c1-14-10-4-5-13-9-7-12(16-3)11(15-2)6-8(9)10;1-4-8(13)10-9(14-6-3)7-12(5-2)11-10;;/h4-7H,1-3H3;7H,4-6H2,1-3H3;1H4;
InChIKeyLLIJWLDLYQHPBY-UHFFFAOYSA-N
MW442.35 g/mol
LogP4.41
Rot. Bonds8

About CID 158326418

CID 158326418 (PubChem CID 158326418) has the molecular formula C23H33BN3O5 and a molecular weight of 442.35 g/mol.

Molecular Properties

Compound NameCID 158326418
PubChem CID158326418
Molecular FormulaC23H33BN3O5
Molecular Weight442.35 g/mol
Exact Mass442.25
IUPAC Name—
SMILESC.CCOc1cn(CC)nc1C(=O)CC.COc1cc2nccc(OC)c2cc1OC.[B]
InChIInChI=1S/C12H13NO3.C10H16N2O2.CH4.B/c1-14-10-4-5-13-9-7-12(16-3)11(15-2)6-8(9)10;1-4-8(13)10-9(14-6-3)7-12(5-2)11-10;;/h4-7H,1-3H3;7H,4-6H2,1-3H3;1H4;
InChIKeyLLIJWLDLYQHPBY-UHFFFAOYSA-N
XLogP4.41
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methane;4,6,7-trimethoxyquinoline
CID 157066291
1-[1-(4-aminophenyl)-4-ethoxypyrazol-3-yl]-2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]ethanone
CID 152822758
N-[6-(6,7-dimethoxyquinolin-4-yl)oxycyclododecyl]-4-ethoxy-1-methylpyrazole-3-carboxamide
CID 134396138
N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxy-1-(1,3-oxazol-2-yl)pyrazole-3-carboxamide
CID 122633080
7-ethoxy-6-methoxy-N,N-dimethylquinolin-4-amine
CID 58208321
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-ethoxy-1-(4-fluoro-2-methylphenyl)pyrazole-3-carboxamide
CID 56847546
N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxy-1-(3-methylimidazol-4-yl)pyrazole-3-carboxamide
CID 134392113
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)pyrazole-3-carboxamide
CID 56847425
1-(2-chloro-3-pyridinyl)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-ethoxypyrazole-3-carboxamide
CID 122633118
1-(3-chloropyrazin-2-yl)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-ethoxypyrazole-3-carboxamide
CID 134392171
4-(6,7-dimethoxyquinolin-4-yl)oxybenzoic acid
CID 22132796
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-ethoxy-1-(4-fluoro-3-methoxyphenyl)pyrazole-3-carboxamide
CID 66611812

Frequently Asked Questions

What is the IUPAC name of CID 158326418?
The IUPAC name of CID 158326418 (CID 158326418) is not available.
What is the SMILES notation for CID 158326418?
The canonical SMILES for CID 158326418 is C.CCOc1cn(CC)nc1C(=O)CC.COc1cc2nccc(OC)c2cc1OC.[B].
What is the InChIKey of CID 158326418?
The InChIKey is LLIJWLDLYQHPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3.C10H16N2O2.CH4.B/c1-14-10-4-5-13-9-7-12(16-3)11(15-2)6-8(9)10;1-4-8(13)10-9(14-6-3)7-12(5-2)11-10;;/h4-7H,1-3H3;7H,4-6H2,1-3H3;1H4;.
What are the key properties of CID 158326418?
CID 158326418 has a molecular weight of 442.35 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158326418 is sourced from PubChem (CID 158326418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).