3-[4-(benzylamino)-5,6,7,9-tetrahydro-[1,2,4]triazino[1,6-c][1,3]oxazepin-10-ium-2-yl]-2-methylpyrazolo[1,5-a]pyridine-7-carboxamide

C23H24N7O2+ — CID 175061589

IUPAC3-[4-(benzylamino)-5,6,7,9-tetrahydro-[1,2,4]triazino[1,6-c][1,3]oxazepin-10-ium-2-yl]-2-methylpyrazolo[1,5-a]pyridine-7-carboxamide
SMILESCc1nn2c(C(N)=O)cccc2c1-c1nc(NCc2ccccc2)c2[n+](n1)COCCC2
InChIInChI=1S/C23H23N7O2/c1-15-20(17-9-5-10-18(21(24)31)30(17)27-15)23-26-22(25-13-16-7-3-2-4-8-16)19-11-6-12-32-14-29(19)28-23/h2-5,7-10H,6,11-14H2,1H3,(H2-,24,25,26,28,31)/p+1
InChIKeyPNGGUTASEGHXOW-UHFFFAOYSA-O
MW430.49 g/mol
LogP2.02
Rot. Bonds5

About 3-[4-(benzylamino)-5,6,7,9-tetrahydro-[1,2,4]triazino[1,6-c][1,3]oxazepin-10-ium-2-yl]-2-methylpyrazolo[1,5-a]pyridine-7-carboxamide

3-[4-(benzylamino)-5,6,7,9-tetrahydro-[1,2,4]triazino[1,6-c][1,3]oxazepin-10-ium-2-yl]-2-methylpyrazolo[1,5-a]pyridine-7-carboxamide (PubChem CID 175061589) has the molecular formula C23H24N7O2+ and a molecular weight of 430.49 g/mol. Its IUPAC name is 3-[4-(benzylamino)-5,6,7,9-tetrahydro-[1,2,4]triazino[1,6-c][1,3]oxazepin-10-ium-2-yl]-2-methylpyrazolo[1,5-a]pyridine-7-carboxamide.

Molecular Properties

Compound Name3-[4-(benzylamino)-5,6,7,9-tetrahydro-[1,2,4]triazino[1,6-c][1,3]oxazepin-10-ium-2-yl]-2-methylpyrazolo[1,5-a]pyridine-7-carboxamide
PubChem CID175061589
Molecular FormulaC23H24N7O2+
Molecular Weight430.49 g/mol
Exact Mass430.20
IUPAC Name3-[4-(benzylamino)-5,6,7,9-tetrahydro-[1,2,4]triazino[1,6-c][1,3]oxazepin-10-ium-2-yl]-2-methylpyrazolo[1,5-a]pyridine-7-carboxamide
SMILESCc1nn2c(C(N)=O)cccc2c1-c1nc(NCc2ccccc2)c2[n+](n1)COCCC2
InChIInChI=1S/C23H23N7O2/c1-15-20(17-9-5-10-18(21(24)31)30(17)27-15)23-26-22(25-13-16-7-3-2-4-8-16)19-11-6-12-32-14-29(19)28-23/h2-5,7-10H,6,11-14H2,1H3,(H2-,24,25,26,28,31)/p+1
InChIKeyPNGGUTASEGHXOW-UHFFFAOYSA-O
XLogP2.02
TPSA111.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[4-(benzylamino)-5,6,7,9-tetrahydro-[1,2,4]triazino[1,6-c][1,3]oxazepin-10-ium-2-yl]-2-methylpyrazolo[1,5-a]pyridine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]triazolo[1,5-a]pyridine-7-carboxamide
CID 118239817
1-[4-(benzylamino)-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide
CID 122685302
1-[4-(benzylamino)-6,7,8,9-tetrahydrooxepino[3,2-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide
CID 118240305
1-[4-(benzylamino)-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-5-carboxamide
CID 122685428
1-[4-(benzylamino)-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide
CID 118239918
3-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide
CID 118239826
3-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide
CID 118239478
3-[4-(benzylamino)-5,7,8,9-tetrahydrooxepino[4,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide
CID 118239553
3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide
CID 118239647
[6-(benzylamino)-2-(7-carbamoyltriazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]boronic acid
CID 145205785
N-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide
CID 118239501
3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide
CID 118239970

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzylamino)-5,6,7,9-tetrahydro-[1,2,4]triazino[1,6-c][1,3]oxazepin-10-ium-2-yl]-2-methylpyrazolo[1,5-a]pyridine-7-carboxamide?
The IUPAC name of 3-[4-(benzylamino)-5,6,7,9-tetrahydro-[1,2,4]triazino[1,6-c][1,3]oxazepin-10-ium-2-yl]-2-methylpyrazolo[1,5-a]pyridine-7-carboxamide (CID 175061589) is 3-[4-(benzylamino)-5,6,7,9-tetrahydro-[1,2,4]triazino[1,6-c][1,3]oxazepin-10-ium-2-yl]-2-methylpyrazolo[1,5-a]pyridine-7-carboxamide.
What is the SMILES notation for 3-[4-(benzylamino)-5,6,7,9-tetrahydro-[1,2,4]triazino[1,6-c][1,3]oxazepin-10-ium-2-yl]-2-methylpyrazolo[1,5-a]pyridine-7-carboxamide?
The canonical SMILES for 3-[4-(benzylamino)-5,6,7,9-tetrahydro-[1,2,4]triazino[1,6-c][1,3]oxazepin-10-ium-2-yl]-2-methylpyrazolo[1,5-a]pyridine-7-carboxamide is Cc1nn2c(C(N)=O)cccc2c1-c1nc(NCc2ccccc2)c2[n+](n1)COCCC2.
What is the InChIKey of 3-[4-(benzylamino)-5,6,7,9-tetrahydro-[1,2,4]triazino[1,6-c][1,3]oxazepin-10-ium-2-yl]-2-methylpyrazolo[1,5-a]pyridine-7-carboxamide?
The InChIKey is PNGGUTASEGHXOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23N7O2/c1-15-20(17-9-5-10-18(21(24)31)30(17)27-15)23-26-22(25-13-16-7-3-2-4-8-16)19-11-6-12-32-14-29(19)28-23/h2-5,7-10H,6,11-14H2,1H3,(H2-,24,25,26,28,31)/p+1.
What are the key properties of 3-[4-(benzylamino)-5,6,7,9-tetrahydro-[1,2,4]triazino[1,6-c][1,3]oxazepin-10-ium-2-yl]-2-methylpyrazolo[1,5-a]pyridine-7-carboxamide?
3-[4-(benzylamino)-5,6,7,9-tetrahydro-[1,2,4]triazino[1,6-c][1,3]oxazepin-10-ium-2-yl]-2-methylpyrazolo[1,5-a]pyridine-7-carboxamide has a molecular weight of 430.49 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzylamino)-5,6,7,9-tetrahydro-[1,2,4]triazino[1,6-c][1,3]oxazepin-10-ium-2-yl]-2-methylpyrazolo[1,5-a]pyridine-7-carboxamide is sourced from PubChem (CID 175061589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).