CID 166542795

C18H28BN5 — CID 166542795

IUPAC—
SMILES[B]N1CCN(c2nn(C3CC4(CNC4)C3)c(C)c2C)C2(CCC2)C1
InChIInChI=1S/C18H28BN5/c1-13-14(2)24(15-8-17(9-15)10-20-11-17)21-16(13)23-7-6-22(19)12-18(23)4-3-5-18/h15,20H,3-12H2,1-2H3
InChIKeyOYVDCUSXMKTURG-UHFFFAOYSA-N
MW325.27 g/mol
LogP1.55
Rot. Bonds2

About CID 166542795

CID 166542795 (PubChem CID 166542795) has the molecular formula C18H28BN5 and a molecular weight of 325.27 g/mol.

Molecular Properties

Compound NameCID 166542795
PubChem CID166542795
Molecular FormulaC18H28BN5
Molecular Weight325.27 g/mol
Exact Mass325.24
IUPAC Name—
SMILES[B]N1CCN(c2nn(C3CC4(CNC4)C3)c(C)c2C)C2(CCC2)C1
InChIInChI=1S/C18H28BN5/c1-13-14(2)24(15-8-17(9-15)10-20-11-17)21-16(13)23-7-6-22(19)12-18(23)4-3-5-18/h15,20H,3-12H2,1-2H3
InChIKeyOYVDCUSXMKTURG-UHFFFAOYSA-N
XLogP1.55
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(2-azaspiro[3.3]heptan-6-yl)-3-(8-cyclobutyl-5,8-diazaspiro[3.5]nonan-5-yl)-5-methylpyrazol-4-yl]-4-chloro-2-methanimidoyl-5-methylaniline
CID 166543447
1-[5-[1-(2-azaspiro[3.3]heptan-6-yl)-4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methylpyrazol-3-yl]-5,8-diazaspiro[3.5]nonan-8-yl]-2-methylpropan-2-ol
CID 166543246
1-[6-[4-(5-amino-2-chloro-6-methanimidoyl-3-methylphenyl)-3-[8-(1,4-dioxepan-6-ylmethyl)-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166542910
1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-[8-(oxetan-3-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 166543094
methyl 2-[5-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-3-yl]-5,8-diazaspiro[3.5]nonan-8-yl]-2-methylpropanoate
CID 166543376
methyl 2-[5-[4-[2-chloro-5-(iodophosphanylamino)-6-methanimidoyl-3-methylphenyl]-1-(2-formyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]-5,8-diazaspiro[3.5]nonan-8-yl]-2-methylpropanoate
CID 166543273
1-[4-[4-bromo-1-(2-tert-butyl-2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-1-yl]ethanone
CID 166543327
1-[4-[1-(2-azaspiro[3.3]heptan-6-yl)-5-methylpyrazol-3-yl]piperazin-1-yl]ethanone;ethane
CID 166542535
tert-butyl 6-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-5-methyl-3-[8-(oxan-4-yl)-5,8-diazaspiro[3.5]nonan-5-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166542949
CID 169105005
CID 169105005
6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde
CID 156512514
4-(3,4,5-trimethylpyrazol-1-yl)piperidine
CID 61346158

Frequently Asked Questions

What is the IUPAC name of CID 166542795?
The IUPAC name of CID 166542795 (CID 166542795) is not available.
What is the SMILES notation for CID 166542795?
The canonical SMILES for CID 166542795 is [B]N1CCN(c2nn(C3CC4(CNC4)C3)c(C)c2C)C2(CCC2)C1.
What is the InChIKey of CID 166542795?
The InChIKey is OYVDCUSXMKTURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BN5/c1-13-14(2)24(15-8-17(9-15)10-20-11-17)21-16(13)23-7-6-22(19)12-18(23)4-3-5-18/h15,20H,3-12H2,1-2H3.
What are the key properties of CID 166542795?
CID 166542795 has a molecular weight of 325.27 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166542795 is sourced from PubChem (CID 166542795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).