N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide

C22H26N4O3 — CID 9206610

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCC(C)c1cc(C(=O)Nc2ccc3c(c2)OCCCO3)c2cnn(C(C)C)c2n1
InChIInChI=1S/C22H26N4O3/c1-13(2)18-11-16(17-12-23-26(14(3)4)21(17)25-18)22(27)24-15-6-7-19-20(10-15)29-9-5-8-28-19/h6-7,10-14H,5,8-9H2,1-4H3,(H,24,27)
InChIKeyKYSNFTORYRONIU-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.55
Rot. Bonds4

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 9206610) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
PubChem CID9206610
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCC(C)c1cc(C(=O)Nc2ccc3c(c2)OCCCO3)c2cnn(C(C)C)c2n1
InChIInChI=1S/C22H26N4O3/c1-13(2)18-11-16(17-12-23-26(14(3)4)21(17)25-18)22(27)24-15-6-7-19-20(10-15)29-9-5-8-28-19/h6-7,10-14H,5,8-9H2,1-4H3,(H,24,27)
InChIKeyKYSNFTORYRONIU-UHFFFAOYSA-N
XLogP4.55
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Tak-593
CID 24767976
Pyrazolo[1,5-b]pyridazine deriv. 29
CID 6539371
N-[2-(dimethylamino)ethyl]-4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]benzamide
CID 91299904
6-cyclopropyl-N-(3,4-dimethoxyphenyl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 9357704
6-cyclopropyl-N-[(2-methoxyphenyl)methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 9507180
4-(3-Methoxyanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 9966486
methyl (3S)-3-[3-[(5-carbamoyl-1,3-dimethylpyrazolo[3,4-b]pyridin-4-yl)amino]phenoxy]pyrrolidine-1-carboxylate
CID 10002457
1H-Pyrazolo[3,4-b]pyridine-4-carboxaMide, 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1,2-dihydro-4,6-diMethyl-2-oxo-3-pyridinyl)Methyl]-1-(1-Methylethyl)-
CID 16598922
1-(6-((2-(dimethylamino)ethyl)(methyl)amino)-1,3-dimethyl-1H-pyrazolo(3,4-b)pyridine-5-carbonyl)-3-(3-isopropoxyphenyl)urea
CID 9956238
1-(5-Phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-piperidine-4-carboxylic acid (3,4-dimethoxy-phenyl)-amide
CID 653614
1-benzyl-N-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 660898
N-(2,4-dimethoxyphenyl)-6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 8493720

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide (CID 9206610) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide is CC(C)c1cc(C(=O)Nc2ccc3c(c2)OCCCO3)c2cnn(C(C)C)c2n1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is KYSNFTORYRONIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-13(2)18-11-16(17-12-23-26(14(3)4)21(17)25-18)22(27)24-15-6-7-19-20(10-15)29-9-5-8-28-19/h6-7,10-14H,5,8-9H2,1-4H3,(H,24,27).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 9206610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).