CID 145459788

C19H25BN4O2 — CID 145459788

IUPAC—
SMILES[B]c1cccc([C@H]2N=C(N)N(CC3CCN(C(C)=O)C3)C(=O)C2(C)C)c1
InChIInChI=1S/C19H25BN4O2/c1-12(25)23-8-7-13(10-23)11-24-17(26)19(2,3)16(22-18(24)21)14-5-4-6-15(20)9-14/h4-6,9,13,16H,7-8,10-11H2,1-3H3,(H2,21,22)/t13?,16-/m1/s1
InChIKeyUJJVAJSZPOPHHP-FQNRMIAFSA-N
MW352.25 g/mol
LogP0.57
Rot. Bonds3

About CID 145459788

CID 145459788 (PubChem CID 145459788) has the molecular formula C19H25BN4O2 and a molecular weight of 352.25 g/mol.

Molecular Properties

Compound NameCID 145459788
PubChem CID145459788
Molecular FormulaC19H25BN4O2
Molecular Weight352.25 g/mol
Exact Mass352.21
IUPAC Name—
SMILES[B]c1cccc([C@H]2N=C(N)N(CC3CCN(C(C)=O)C3)C(=O)C2(C)C)c1
InChIInChI=1S/C19H25BN4O2/c1-12(25)23-8-7-13(10-23)11-24-17(26)19(2,3)16(22-18(24)21)14-5-4-6-15(20)9-14/h4-6,9,13,16H,7-8,10-11H2,1-3H3,(H2,21,22)/t13?,16-/m1/s1
InChIKeyUJJVAJSZPOPHHP-FQNRMIAFSA-N
XLogP0.57
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[(2-ethylpyrazol-3-yl)methyl]phenyl]-5-methylimidazol-4-one
CID 91402317
1-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-3-[3-(3-chlorophenyl)phenyl]-5-imino-3-methylpyrrolidin-2-one
CID 59388176
8-acetyl-2-(4-bromophenyl)-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 90001656
(1-acetylpyrrolidin-3-yl)methyl 2,2-dimethyl-3-oxocyclobutane-1-carboxylate
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1-[4-[[2-amino-4-methyl-5-methylidene-4-(2-methylpropyl)imidazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 121306931
1-[3-[(3-tert-butylphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 157265022
2-amino-3-[[1-[(2S)-2-amino-2-phenylacetyl]piperidin-4-yl]methyl]-5,5-diphenylimidazol-4-one
CID 70304549
2-[(1-acetylpiperidin-3-yl)methyl]-4-(1,3-benzodioxol-5-yl)-5-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-one
CID 71103423
2-amino-5,5-diphenyl-3-[[1-(piperidine-4-carbonyl)piperidin-4-yl]methyl]imidazol-4-one
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Frequently Asked Questions

What is the IUPAC name of CID 145459788?
The IUPAC name of CID 145459788 (CID 145459788) is not available.
What is the SMILES notation for CID 145459788?
The canonical SMILES for CID 145459788 is [B]c1cccc([C@H]2N=C(N)N(CC3CCN(C(C)=O)C3)C(=O)C2(C)C)c1.
What is the InChIKey of CID 145459788?
The InChIKey is UJJVAJSZPOPHHP-FQNRMIAFSA-N. The full InChI is InChI=1S/C19H25BN4O2/c1-12(25)23-8-7-13(10-23)11-24-17(26)19(2,3)16(22-18(24)21)14-5-4-6-15(20)9-14/h4-6,9,13,16H,7-8,10-11H2,1-3H3,(H2,21,22)/t13?,16-/m1/s1.
What are the key properties of CID 145459788?
CID 145459788 has a molecular weight of 352.25 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145459788 is sourced from PubChem (CID 145459788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).