CID 167498460

C24H22B3N3O5 — CID 167498460

IUPAC—
SMILES[B]C([B])([B])c1ccccc1-c1c[nH]c(=O)c2cc(OC(C)C(=O)N3CCOC[C@H]3C(N)=O)ccc12
InChIInChI=1S/C24H22B3N3O5/c1-13(23(33)30-8-9-34-12-20(30)21(28)31)35-14-6-7-15-17(10-14)22(32)29-11-18(15)16-4-2-3-5-19(16)24(25,26)27/h2-7,10-11,13,20H,8-9,12H2,1H3,(H2,28,31)(H,29,32)/t13?,20-/m0/s1
InChIKeySGUUBHJOFJYLCN-JDOQCHFPSA-N
MW464.89 g/mol
LogP0.29
Rot. Bonds6

About CID 167498460

CID 167498460 (PubChem CID 167498460) has the molecular formula C24H22B3N3O5 and a molecular weight of 464.89 g/mol.

Molecular Properties

Compound NameCID 167498460
PubChem CID167498460
Molecular FormulaC24H22B3N3O5
Molecular Weight464.89 g/mol
Exact Mass465.18
IUPAC Name—
SMILES[B]C([B])([B])c1ccccc1-c1c[nH]c(=O)c2cc(OC(C)C(=O)N3CCOC[C@H]3C(N)=O)ccc12
InChIInChI=1S/C24H22B3N3O5/c1-13(23(33)30-8-9-34-12-20(30)21(28)31)35-14-6-7-15-17(10-14)22(32)29-11-18(15)16-4-2-3-5-19(16)24(25,26)27/h2-7,10-11,13,20H,8-9,12H2,1H3,(H2,28,31)(H,29,32)/t13?,20-/m0/s1
InChIKeySGUUBHJOFJYLCN-JDOQCHFPSA-N
XLogP0.29
TPSA114.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.89
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 167498460 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-4-[(2R)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid
CID 167498218
4-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid;ethane
CID 167498286
(2S)-4-[2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-2-carboxylic acid
CID 167498651
4-(2-chloro-4-fluorophenyl)-7-[1-[(3R)-3-(methoxymethyl)morpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one
CID 167498388
acetic acid;4-(2-methylphenyl)-7-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxy-2H-isoquinolin-1-one
CID 167498419
4-[2-(4-phenylphenoxy)propanoyl]morpholine-3-carboxylic acid
CID 119216684
4-(2-methylphenyl)-7-[1-(3-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one
CID 167498518
(3S)-4-[(2S)-2-(3-fluorophenoxy)propanoyl]morpholine-3-carboxylic acid
CID 124513571
4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one
CID 167498245
4-(2-aminopropanoyl)morpholine-3-carboxamide
CID 83101341
4-[2-amino-2-(4-methylphenyl)acetyl]morpholine-3-carboxamide
CID 106312666
4-(2-chloro-4-fluorophenyl)-7-[(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one
CID 167498179

Frequently Asked Questions

What is the IUPAC name of CID 167498460?
The IUPAC name of CID 167498460 (CID 167498460) is not available.
What is the SMILES notation for CID 167498460?
The canonical SMILES for CID 167498460 is [B]C([B])([B])c1ccccc1-c1c[nH]c(=O)c2cc(OC(C)C(=O)N3CCOC[C@H]3C(N)=O)ccc12.
What is the InChIKey of CID 167498460?
The InChIKey is SGUUBHJOFJYLCN-JDOQCHFPSA-N. The full InChI is InChI=1S/C24H22B3N3O5/c1-13(23(33)30-8-9-34-12-20(30)21(28)31)35-14-6-7-15-17(10-14)22(32)29-11-18(15)16-4-2-3-5-19(16)24(25,26)27/h2-7,10-11,13,20H,8-9,12H2,1H3,(H2,28,31)(H,29,32)/t13?,20-/m0/s1.
What are the key properties of CID 167498460?
CID 167498460 has a molecular weight of 464.89 g/mol, XLogP of 0.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167498460 is sourced from PubChem (CID 167498460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).