10-(4-methylphenyl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one

C22H22N4O — CID 147017418

IUPAC10-(4-methylphenyl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one
SMILESCc1ccc(-c2cccc3nn4c(C5CCNCC5)cc(=O)[nH]c4c23)cc1
InChIInChI=1S/C22H22N4O/c1-14-5-7-15(8-6-14)17-3-2-4-18-21(17)22-24-20(27)13-19(26(22)25-18)16-9-11-23-12-10-16/h2-8,13,16,23H,9-12H2,1H3,(H,24,27)
InChIKeyAVASLNPRDFFOGQ-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.62
Rot. Bonds2

About 10-(4-methylphenyl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one

10-(4-methylphenyl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one (PubChem CID 147017418) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 10-(4-methylphenyl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one.

Molecular Properties

Compound Name10-(4-methylphenyl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one
PubChem CID147017418
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name10-(4-methylphenyl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one
SMILESCc1ccc(-c2cccc3nn4c(C5CCNCC5)cc(=O)[nH]c4c23)cc1
InChIInChI=1S/C22H22N4O/c1-14-5-7-15(8-6-14)17-3-2-4-18-21(17)22-24-20(27)13-19(26(22)25-18)16-9-11-23-12-10-16/h2-8,13,16,23H,9-12H2,1H3,(H,24,27)
InChIKeyAVASLNPRDFFOGQ-UHFFFAOYSA-N
XLogP3.62
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 10-(4-methylphenyl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-(4-methylphenyl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one?
The IUPAC name of 10-(4-methylphenyl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one (CID 147017418) is 10-(4-methylphenyl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one.
What is the SMILES notation for 10-(4-methylphenyl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one?
The canonical SMILES for 10-(4-methylphenyl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one is Cc1ccc(-c2cccc3nn4c(C5CCNCC5)cc(=O)[nH]c4c23)cc1.
What is the InChIKey of 10-(4-methylphenyl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one?
The InChIKey is AVASLNPRDFFOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-14-5-7-15(8-6-14)17-3-2-4-18-21(17)22-24-20(27)13-19(26(22)25-18)16-9-11-23-12-10-16/h2-8,13,16,23H,9-12H2,1H3,(H,24,27).
What are the key properties of 10-(4-methylphenyl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one?
10-(4-methylphenyl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one has a molecular weight of 358.45 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methylphenyl)-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one is sourced from PubChem (CID 147017418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).