N-[(1-hydroxycyclohexyl)methyl]-2-(2,4,6-trimethyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-5-yl)acetamide

C18H26N4O3 — CID 111485778

IUPACN-[(1-hydroxycyclohexyl)methyl]-2-(2,4,6-trimethyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
SMILESCc1nc2[nH]n(C)c(=O)c2c(C)c1CC(=O)NCC1(O)CCCCC1
InChIInChI=1S/C18H26N4O3/c1-11-13(12(2)20-16-15(11)17(24)22(3)21-16)9-14(23)19-10-18(25)7-5-4-6-8-18/h25H,4-10H2,1-3H3,(H,19,23)(H,20,21)
InChIKeyRUQYWLVSVWXNDE-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.23
Rot. Bonds4

About N-[(1-hydroxycyclohexyl)methyl]-2-(2,4,6-trimethyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-5-yl)acetamide

N-[(1-hydroxycyclohexyl)methyl]-2-(2,4,6-trimethyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-5-yl)acetamide (PubChem CID 111485778) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is N-[(1-hydroxycyclohexyl)methyl]-2-(2,4,6-trimethyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-5-yl)acetamide.

Molecular Properties

Compound NameN-[(1-hydroxycyclohexyl)methyl]-2-(2,4,6-trimethyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
PubChem CID111485778
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC NameN-[(1-hydroxycyclohexyl)methyl]-2-(2,4,6-trimethyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-5-yl)acetamide
SMILESCc1nc2[nH]n(C)c(=O)c2c(C)c1CC(=O)NCC1(O)CCCCC1
InChIInChI=1S/C18H26N4O3/c1-11-13(12(2)20-16-15(11)17(24)22(3)21-16)9-14(23)19-10-18(25)7-5-4-6-8-18/h25H,4-10H2,1-3H3,(H,19,23)(H,20,21)
InChIKeyRUQYWLVSVWXNDE-UHFFFAOYSA-N
XLogP1.23
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxycyclohexyl)methyl]-2-(2,4,6-trimethyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-5-yl)acetamide?
The IUPAC name of N-[(1-hydroxycyclohexyl)methyl]-2-(2,4,6-trimethyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-5-yl)acetamide (CID 111485778) is N-[(1-hydroxycyclohexyl)methyl]-2-(2,4,6-trimethyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-5-yl)acetamide.
What is the SMILES notation for N-[(1-hydroxycyclohexyl)methyl]-2-(2,4,6-trimethyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-5-yl)acetamide?
The canonical SMILES for N-[(1-hydroxycyclohexyl)methyl]-2-(2,4,6-trimethyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-5-yl)acetamide is Cc1nc2[nH]n(C)c(=O)c2c(C)c1CC(=O)NCC1(O)CCCCC1.
What is the InChIKey of N-[(1-hydroxycyclohexyl)methyl]-2-(2,4,6-trimethyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-5-yl)acetamide?
The InChIKey is RUQYWLVSVWXNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-11-13(12(2)20-16-15(11)17(24)22(3)21-16)9-14(23)19-10-18(25)7-5-4-6-8-18/h25H,4-10H2,1-3H3,(H,19,23)(H,20,21).
What are the key properties of N-[(1-hydroxycyclohexyl)methyl]-2-(2,4,6-trimethyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-5-yl)acetamide?
N-[(1-hydroxycyclohexyl)methyl]-2-(2,4,6-trimethyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-5-yl)acetamide has a molecular weight of 346.43 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxycyclohexyl)methyl]-2-(2,4,6-trimethyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-5-yl)acetamide is sourced from PubChem (CID 111485778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).