CID 156818687

C23H25BN3O — CID 156818687

IUPAC—
SMILESCC.[B]c1ccnc(CNC(=O)c2ccc3c(c2)[C@](C)(C#N)CC2=C([CH]2)C3)c1.[H][H]
InChIInChI=1S/C21H17BN3O.C2H6.H2/c1-21(12-23)10-16-7-15(16)6-13-2-3-14(8-19(13)21)20(26)25-11-18-9-17(22)4-5-24-18;1-2;/h2-5,7-9H,6,10-11H2,1H3,(H,25,26);1-2H3;1H/t21-;;/m0../s1
InChIKeyLIGSLHKLPGFDGX-FGJQBABTSA-N
MW370.29 g/mol
LogP3.32
Rot. Bonds3

About CID 156818687

CID 156818687 (PubChem CID 156818687) has the molecular formula C23H25BN3O and a molecular weight of 370.29 g/mol.

Molecular Properties

Compound NameCID 156818687
PubChem CID156818687
Molecular FormulaC23H25BN3O
Molecular Weight370.29 g/mol
Exact Mass370.21
IUPAC Name—
SMILESCC.[B]c1ccnc(CNC(=O)c2ccc3c(c2)[C@](C)(C#N)CC2=C([CH]2)C3)c1.[H][H]
InChIInChI=1S/C21H17BN3O.C2H6.H2/c1-21(12-23)10-16-7-15(16)6-13-2-3-14(8-19(13)21)20(26)25-11-18-9-17(22)4-5-24-18;1-2;/h2-5,7-9H,6,10-11H2,1H3,(H,25,26);1-2H3;1H/t21-;;/m0../s1
InChIKeyLIGSLHKLPGFDGX-FGJQBABTSA-N
XLogP3.32
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-cyano-4-methyl-N-[[4-[(E)-2-phenylethenyl]-2-pyridinyl]methyl]-1,3-dihydroisochromene-6-carboxamide
CID 156819440
(4R)-4-cyano-4-methyl-N-[[2-[2-(oxan-4-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide
CID 168723718
(4R)-4-cyano-4-methyl-N-[(2-piperidin-1-yl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide
CID 156819106
methyl 3-[2-[2-[[[(4R)-4-cyano-4-methyl-2,3-dihydrochromene-6-carbonyl]amino]methyl]-4-pyridinyl]ethynyl]benzoate
CID 156819006
(4R)-4-cyano-4-methyl-N-[[2-(2-morpholin-4-ylpyrimidin-4-yl)-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide
CID 168723485
(4R)-4-cyano-N-[[3-fluoro-4-(2-phenylethynyl)-2-pyridinyl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 156819235
(4R)-4-cyano-N-[[2-(4-methoxy-3-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 168723457
N-[[2-(3-bromo-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-4-cyano-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 166682247
(4R)-4-cyano-N-[[6-(2-methoxy-3-pyridinyl)cinnolin-3-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 168723505
(4R)-4-cyano-N-[[2-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 168723733
(4R)-4-cyano-4-methyl-N-[(2-phenyl-1,6-naphthyridin-7-yl)methyl]-2,3-dihydrochromene-6-carboxamide
CID 156819318
(4R)-4-cyano-4-methyl-N-[[2-(6-morpholin-4-yl-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide
CID 168723825

Frequently Asked Questions

What is the IUPAC name of CID 156818687?
The IUPAC name of CID 156818687 (CID 156818687) is not available.
What is the SMILES notation for CID 156818687?
The canonical SMILES for CID 156818687 is CC.[B]c1ccnc(CNC(=O)c2ccc3c(c2)[C@](C)(C#N)CC2=C([CH]2)C3)c1.[H][H].
What is the InChIKey of CID 156818687?
The InChIKey is LIGSLHKLPGFDGX-FGJQBABTSA-N. The full InChI is InChI=1S/C21H17BN3O.C2H6.H2/c1-21(12-23)10-16-7-15(16)6-13-2-3-14(8-19(13)21)20(26)25-11-18-9-17(22)4-5-24-18;1-2;/h2-5,7-9H,6,10-11H2,1H3,(H,25,26);1-2H3;1H/t21-;;/m0../s1.
What are the key properties of CID 156818687?
CID 156818687 has a molecular weight of 370.29 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156818687 is sourced from PubChem (CID 156818687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).