4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidine;1-[4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone

C36H35Cl2N9O4 — CID 158013430

IUPAC4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidine;1-[4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
SMILES[C-]#[N+]C1(c2ccc(Cl)c(OC)c2)CCN(C(=O)Cn2nc(-c3ncon3)c3cccnc32)CC1.[C-]#[N+]C1(c2ccc(Cl)c(OC)c2)CCNCC1
InChIInChI=1S/C23H20ClN7O3.C13H15ClN2O/c1-25-23(15-5-6-17(24)18(12-15)33-2)7-10-30(11-8-23)19(32)13-31-22-16(4-3-9-26-22)20(28-31)21-27-14-34-29-21;1-15-13(5-7-16-8-6-13)10-3-4-11(14)12(9-10)17-2/h3-6,9,12,14H,7-8,10-11,13H2,2H3;3-4,9,16H,5-8H2,2H3
InChIKeyFFEDOSWCSPQONO-UHFFFAOYSA-N
MW728.64 g/mol
LogP6.43
Rot. Bonds7

About 4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidine;1-[4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone

4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidine;1-[4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone (PubChem CID 158013430) has the molecular formula C36H35Cl2N9O4 and a molecular weight of 728.64 g/mol. Its IUPAC name is 4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidine;1-[4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidine;1-[4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
PubChem CID158013430
Molecular FormulaC36H35Cl2N9O4
Molecular Weight728.64 g/mol
Exact Mass727.22
IUPAC Name4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidine;1-[4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
SMILES[C-]#[N+]C1(c2ccc(Cl)c(OC)c2)CCN(C(=O)Cn2nc(-c3ncon3)c3cccnc32)CC1.[C-]#[N+]C1(c2ccc(Cl)c(OC)c2)CCNCC1
InChIInChI=1S/C23H20ClN7O3.C13H15ClN2O/c1-25-23(15-5-6-17(24)18(12-15)33-2)7-10-30(11-8-23)19(32)13-31-22-16(4-3-9-26-22)20(28-31)21-27-14-34-29-21;1-15-13(5-7-16-8-6-13)10-3-4-11(14)12(9-10)17-2/h3-6,9,12,14H,7-8,10-11,13H2,2H3;3-4,9,16H,5-8H2,2H3
InChIKeyFFEDOSWCSPQONO-UHFFFAOYSA-N
XLogP6.43
TPSA129.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.64
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidine;1-[4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone with MolForge

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Related Compounds

7-(8-Azabicyclo[3.2.1]oct-3-yl)-3-(4-chloro-3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 44226026
US11780845, Example 609
CID 155310036
3-(4-chloro-3-methoxyphenyl)-7-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 59177949
3-(4-chloro-3-methoxyphenyl)-7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 66876968
3-(4-Chloro-3-methoxyphenyl)-7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 72535780
N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-[3-methyl-4-(3-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19481981
N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19485212
N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19487172
N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide
CID 19489438
1-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
CID 16005934
1-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
CID 16006027
7-{6-[(3R)-1-azabicyclo[2.2.2]oct-3-ylamino]pyridin-3-yl}-3-(4-chloro-3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 44225583

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidine;1-[4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
The IUPAC name of 4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidine;1-[4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone (CID 158013430) is 4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidine;1-[4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone.
What is the SMILES notation for 4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidine;1-[4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
The canonical SMILES for 4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidine;1-[4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone is [C-]#[N+]C1(c2ccc(Cl)c(OC)c2)CCN(C(=O)Cn2nc(-c3ncon3)c3cccnc32)CC1.[C-]#[N+]C1(c2ccc(Cl)c(OC)c2)CCNCC1.
What is the InChIKey of 4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidine;1-[4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
The InChIKey is FFEDOSWCSPQONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O3.C13H15ClN2O/c1-25-23(15-5-6-17(24)18(12-15)33-2)7-10-30(11-8-23)19(32)13-31-22-16(4-3-9-26-22)20(28-31)21-27-14-34-29-21;1-15-13(5-7-16-8-6-13)10-3-4-11(14)12(9-10)17-2/h3-6,9,12,14H,7-8,10-11,13H2,2H3;3-4,9,16H,5-8H2,2H3.
What are the key properties of 4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidine;1-[4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidine;1-[4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone has a molecular weight of 728.64 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidine;1-[4-(4-chloro-3-methoxyphenyl)-4-isocyanopiperidin-1-yl]-2-[3-(1,2,4-oxadiazol-3-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 158013430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).