CID 166088951

C22H25BN6O3 — CID 166088951

IUPAC—
SMILES[B]C(O)(c1cnc2cc(CC)c(=O)[nH]c2c1)N1CCN(c2ccc(C(=O)NC)nc2)CC1
InChIInChI=1S/C22H25BN6O3/c1-3-14-10-18-19(27-20(14)30)11-15(12-25-18)22(23,32)29-8-6-28(7-9-29)16-4-5-17(26-13-16)21(31)24-2/h4-5,10-13,32H,3,6-9H2,1-2H3,(H,24,31)(H,27,30)
InChIKeyUDRHYTPMMGIUSZ-UHFFFAOYSA-N
MW432.29 g/mol
LogP0.33
Rot. Bonds5

About CID 166088951

CID 166088951 (PubChem CID 166088951) has the molecular formula C22H25BN6O3 and a molecular weight of 432.29 g/mol.

Molecular Properties

Compound NameCID 166088951
PubChem CID166088951
Molecular FormulaC22H25BN6O3
Molecular Weight432.29 g/mol
Exact Mass432.21
IUPAC Name—
SMILES[B]C(O)(c1cnc2cc(CC)c(=O)[nH]c2c1)N1CCN(c2ccc(C(=O)NC)nc2)CC1
InChIInChI=1S/C22H25BN6O3/c1-3-14-10-18-19(27-20(14)30)11-15(12-25-18)22(23,32)29-8-6-28(7-9-29)16-4-5-17(26-13-16)21(31)24-2/h4-5,10-13,32H,3,6-9H2,1-2H3,(H,24,31)(H,27,30)
InChIKeyUDRHYTPMMGIUSZ-UHFFFAOYSA-N
XLogP0.33
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.29
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 155586901
5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-N'-methylpyridine-2-carbohydrazide;dihydrochloride
CID 178131901
5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-N',N'-dimethylpyridine-2-carbohydrazide
CID 178131848
5-[4-[(7-ethyl-6-oxo-5H-pyrido[3,2-c]pyridazin-3-yl)methyl]-3-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 170058815
5-[5-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-N-methylpyridine-2-carboxamide
CID 170056342
5-[(2R)-4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-2-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 167179049
3-ethyl-7-[[4-[6-(2-methylpropanoyl)-3-pyridinyl]piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one;molecular hydrogen
CID 176581391
5-[4-[(8-amino-7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 171812237
5-[4-[1-(5-ethyl-6-oxo-1H-pyridin-2-yl)-2-oxopyrrolidin-3-yl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 176560594
methyl 5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methylidene]piperidin-1-yl]pyridine-2-carboxylate
CID 176613451
5-[5-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]-N-methylpyridine-2-carboxamide
CID 175824639
5-[4-[4-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)piperidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide
CID 169149167

Frequently Asked Questions

What is the IUPAC name of CID 166088951?
The IUPAC name of CID 166088951 (CID 166088951) is not available.
What is the SMILES notation for CID 166088951?
The canonical SMILES for CID 166088951 is [B]C(O)(c1cnc2cc(CC)c(=O)[nH]c2c1)N1CCN(c2ccc(C(=O)NC)nc2)CC1.
What is the InChIKey of CID 166088951?
The InChIKey is UDRHYTPMMGIUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BN6O3/c1-3-14-10-18-19(27-20(14)30)11-15(12-25-18)22(23,32)29-8-6-28(7-9-29)16-4-5-17(26-13-16)21(31)24-2/h4-5,10-13,32H,3,6-9H2,1-2H3,(H,24,31)(H,27,30).
What are the key properties of CID 166088951?
CID 166088951 has a molecular weight of 432.29 g/mol, XLogP of 0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166088951 is sourced from PubChem (CID 166088951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).