4-(3,4-dihydro-2H-chromen-8-yl)-5-isocyano-6-piperidin-4-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine

C21H23N5O — CID 135617673

IUPAC4-(3,4-dihydro-2H-chromen-8-yl)-5-isocyano-6-piperidin-4-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]C1=C(C2CCNCC2)Nc2[nH]ncc2C1c1cccc2c1OCCC2
InChIInChI=1S/C21H23N5O/c1-22-19-17(15-6-2-4-14-5-3-11-27-20(14)15)16-12-24-26-21(16)25-18(19)13-7-9-23-10-8-13/h2,4,6,12-13,17,23H,3,5,7-11H2,(H2,24,25,26)
InChIKeyGJBKCQYCNOYLEW-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.42
Rot. Bonds2

About 4-(3,4-dihydro-2H-chromen-8-yl)-5-isocyano-6-piperidin-4-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine

4-(3,4-dihydro-2H-chromen-8-yl)-5-isocyano-6-piperidin-4-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine (PubChem CID 135617673) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-chromen-8-yl)-5-isocyano-6-piperidin-4-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-chromen-8-yl)-5-isocyano-6-piperidin-4-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
PubChem CID135617673
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name4-(3,4-dihydro-2H-chromen-8-yl)-5-isocyano-6-piperidin-4-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]C1=C(C2CCNCC2)Nc2[nH]ncc2C1c1cccc2c1OCCC2
InChIInChI=1S/C21H23N5O/c1-22-19-17(15-6-2-4-14-5-3-11-27-20(14)15)16-12-24-26-21(16)25-18(19)13-7-9-23-10-8-13/h2,4,6,12-13,17,23H,3,5,7-11H2,(H2,24,25,26)
InChIKeyGJBKCQYCNOYLEW-UHFFFAOYSA-N
XLogP3.42
TPSA66.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dihydro-1H-inden-4-yl)-6-piperidin-4-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile;hydrochloride
CID 135583983
2-[4-(2,1,3-benzoxadiazol-4-yl)-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-6-yl]cyclohexan-1-one
CID 135617506
4-(2,1,3-benzothiadiazol-4-yl)-6-piperidin-4-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135583824
3-(2,3-dihydro-1-benzofuran-7-yl)pyrrolidine
CID 82602979
4-(2,6-difluorophenyl)-6-piperidin-4-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135584064
4-(6-tert-butyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)-2,1,3-benzoxadiazole
CID 135617647
4-(3,4-dihydro-2H-chromen-8-yl)-1,2,3,4-tetrahydroisoquinoline
CID 106781460
ethyl 6-propyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 90986540
3,4-dihydro-2H-chromen-8-yl(pyrimidin-2-yl)methanamine
CID 114744922
4-(2-bromo-3-cyanophenyl)-6-cyclobutyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135584034
(2R)-2-(2,3-dihydro-1-benzofuran-7-yl)azetidine
CID 130680225
2-(3,4-dihydro-2H-chromen-8-yl)-4-ethylcyclohexan-1-amine
CID 114747529

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-chromen-8-yl)-5-isocyano-6-piperidin-4-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?
The IUPAC name of 4-(3,4-dihydro-2H-chromen-8-yl)-5-isocyano-6-piperidin-4-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine (CID 135617673) is 4-(3,4-dihydro-2H-chromen-8-yl)-5-isocyano-6-piperidin-4-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 4-(3,4-dihydro-2H-chromen-8-yl)-5-isocyano-6-piperidin-4-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?
The canonical SMILES for 4-(3,4-dihydro-2H-chromen-8-yl)-5-isocyano-6-piperidin-4-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine is [C-]#[N+]C1=C(C2CCNCC2)Nc2[nH]ncc2C1c1cccc2c1OCCC2.
What is the InChIKey of 4-(3,4-dihydro-2H-chromen-8-yl)-5-isocyano-6-piperidin-4-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?
The InChIKey is GJBKCQYCNOYLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-22-19-17(15-6-2-4-14-5-3-11-27-20(14)15)16-12-24-26-21(16)25-18(19)13-7-9-23-10-8-13/h2,4,6,12-13,17,23H,3,5,7-11H2,(H2,24,25,26).
What are the key properties of 4-(3,4-dihydro-2H-chromen-8-yl)-5-isocyano-6-piperidin-4-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine?
4-(3,4-dihydro-2H-chromen-8-yl)-5-isocyano-6-piperidin-4-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine has a molecular weight of 361.45 g/mol, XLogP of 3.42, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-chromen-8-yl)-5-isocyano-6-piperidin-4-yl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 135617673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).