[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone

C22H23N5O2 — CID 37000073

IUPAC[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone
SMILESCc1nc2c(cc1C(=O)N1CCC(c3nc4ccccc4o3)CC1)c(C)nn2C
InChIInChI=1S/C22H23N5O2/c1-13-17(12-16-14(2)25-26(3)20(16)23-13)22(28)27-10-8-15(9-11-27)21-24-18-6-4-5-7-19(18)29-21/h4-7,12,15H,8-11H2,1-3H3
InChIKeyXWGISZCAEYXIAP-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.75
Rot. Bonds2

About [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone

[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone (PubChem CID 37000073) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone
PubChem CID37000073
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone
SMILESCc1nc2c(cc1C(=O)N1CCC(c3nc4ccccc4o3)CC1)c(C)nn2C
InChIInChI=1S/C22H23N5O2/c1-13-17(12-16-14(2)25-26(3)20(16)23-13)22(28)27-10-8-15(9-11-27)21-24-18-6-4-5-7-19(18)29-21/h4-7,12,15H,8-11H2,1-3H3
InChIKeyXWGISZCAEYXIAP-UHFFFAOYSA-N
XLogP3.75
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 37001049
1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidine-4-carboxylic acid
CID 119349284
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone
CID 31187490
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
CID 51304688
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone
CID 34858657
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 49192438
2-[2-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]sulfanylacetamide
CID 51246666
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[6-(5-methylthiophen-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]methanone
CID 46689823
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(6-methyl-6,7,8,9-tetrahydro-5H-carbazol-1-yl)methanone
CID 55648209
1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-1,4-diazepan-5-one
CID 56821249
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 51144949
ethyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoacetate
CID 21007968

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone?
The IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone (CID 37000073) is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone.
What is the SMILES notation for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone?
The canonical SMILES for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone is Cc1nc2c(cc1C(=O)N1CCC(c3nc4ccccc4o3)CC1)c(C)nn2C.
What is the InChIKey of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone?
The InChIKey is XWGISZCAEYXIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-13-17(12-16-14(2)25-26(3)20(16)23-13)22(28)27-10-8-15(9-11-27)21-24-18-6-4-5-7-19(18)29-21/h4-7,12,15H,8-11H2,1-3H3.
What are the key properties of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone?
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone has a molecular weight of 389.46 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-5-yl)methanone is sourced from PubChem (CID 37000073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).