7-[2-(3-piperidin-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-3,4-dihydro-2H-1,4-benzoxazin-6-one

C23H28N6O2 — CID 59561363

IUPAC7-[2-(3-piperidin-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-3,4-dihydro-2H-1,4-benzoxazin-6-one
SMILESO=C1C=C2NCCOC2=C/C1=N\c1c(NCCCN2CCCCC2)nn2ccccc12
InChIInChI=1S/C23H28N6O2/c30-20-15-18-21(31-14-9-24-18)16-17(20)26-22-19-7-2-5-13-29(19)27-23(22)25-8-6-12-28-10-3-1-4-11-28/h2,5,7,13,15-16,24H,1,3-4,6,8-12,14H2,(H,25,27)/b26-17+
InChIKeyPTPIRHUDDCWKFL-YZSQISJMSA-N
MW420.52 g/mol
LogP2.66
Rot. Bonds6

About 7-[2-(3-piperidin-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-3,4-dihydro-2H-1,4-benzoxazin-6-one

7-[2-(3-piperidin-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-3,4-dihydro-2H-1,4-benzoxazin-6-one (PubChem CID 59561363) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 7-[2-(3-piperidin-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-3,4-dihydro-2H-1,4-benzoxazin-6-one.

Molecular Properties

Compound Name7-[2-(3-piperidin-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-3,4-dihydro-2H-1,4-benzoxazin-6-one
PubChem CID59561363
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name7-[2-(3-piperidin-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-3,4-dihydro-2H-1,4-benzoxazin-6-one
SMILESO=C1C=C2NCCOC2=C/C1=N\c1c(NCCCN2CCCCC2)nn2ccccc12
InChIInChI=1S/C23H28N6O2/c30-20-15-18-21(31-14-9-24-18)16-17(20)26-22-19-7-2-5-13-29(19)27-23(22)25-8-6-12-28-10-3-1-4-11-28/h2,5,7,13,15-16,24H,1,3-4,6,8-12,14H2,(H,25,27)/b26-17+
InChIKeyPTPIRHUDDCWKFL-YZSQISJMSA-N
XLogP2.66
TPSA83.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(2-hydroxyethylamino)-2-methyl-4-[2-(3-piperidin-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one
CID 59561276
3-amino-2-chloro-4-[2-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one
CID 59561364
3-amino-6-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,4-dien-1-one
CID 59561493
3-N-[5-amino-3-imino-6-[2-(3-morpholin-4-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-2-pyridinyl]-2-N-(3-morpholin-4-ylpropyl)pyrazolo[1,5-a]pyridine-2,3-diamine
CID 121421007
3-amino-2-chloro-4-[2-(2-imidazol-1-ylethylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one
CID 59561348
2-[5-hydroxy-4-methyl-2-[[2-(3-piperidin-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]amino]anilino]acetaldehyde
CID 90842906
2-[[3-[(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium
CID 59561498
2-[[3-[(4,6-dioxocyclohex-2-en-1-ylidene)amino]pyrazolo[1,5-a]pyridin-2-yl]amino]ethyl-trimethylazanium
CID 91541398
2,3-bis(furan-2-yl)-6-(3-pyrrolidin-1-ylpropylamino)quinoxaline-5,8-dione
CID 67566382
3-amino-4-[2-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one
CID 59561454
2-methyl-6-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohex-4-ene-1,3-dione
CID 90904260
N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine
CID 60667125

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3-piperidin-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-3,4-dihydro-2H-1,4-benzoxazin-6-one?
The IUPAC name of 7-[2-(3-piperidin-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-3,4-dihydro-2H-1,4-benzoxazin-6-one (CID 59561363) is 7-[2-(3-piperidin-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-3,4-dihydro-2H-1,4-benzoxazin-6-one.
What is the SMILES notation for 7-[2-(3-piperidin-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-3,4-dihydro-2H-1,4-benzoxazin-6-one?
The canonical SMILES for 7-[2-(3-piperidin-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-3,4-dihydro-2H-1,4-benzoxazin-6-one is O=C1C=C2NCCOC2=C/C1=N\c1c(NCCCN2CCCCC2)nn2ccccc12.
What is the InChIKey of 7-[2-(3-piperidin-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-3,4-dihydro-2H-1,4-benzoxazin-6-one?
The InChIKey is PTPIRHUDDCWKFL-YZSQISJMSA-N. The full InChI is InChI=1S/C23H28N6O2/c30-20-15-18-21(31-14-9-24-18)16-17(20)26-22-19-7-2-5-13-29(19)27-23(22)25-8-6-12-28-10-3-1-4-11-28/h2,5,7,13,15-16,24H,1,3-4,6,8-12,14H2,(H,25,27)/b26-17+.
What are the key properties of 7-[2-(3-piperidin-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-3,4-dihydro-2H-1,4-benzoxazin-6-one?
7-[2-(3-piperidin-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-3,4-dihydro-2H-1,4-benzoxazin-6-one has a molecular weight of 420.52 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3-piperidin-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-3,4-dihydro-2H-1,4-benzoxazin-6-one is sourced from PubChem (CID 59561363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).