[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone

C15H24N4O3 — CID 56902410

IUPAC[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
SMILESCN1CCc2[nH]nc(C(=O)N3CCCC(O)(CO)CC3)c2C1
InChIInChI=1S/C15H24N4O3/c1-18-7-3-12-11(9-18)13(17-16-12)14(21)19-6-2-4-15(22,10-20)5-8-19/h20,22H,2-10H2,1H3,(H,16,17)
InChIKeyNLJODJMYOCBIIR-UHFFFAOYSA-N
MW308.38 g/mol
LogP-0.25
Rot. Bonds2

About [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone

[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone (PubChem CID 56902410) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
PubChem CID56902410
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
SMILESCN1CCc2[nH]nc(C(=O)N3CCCC(O)(CO)CC3)c2C1
InChIInChI=1S/C15H24N4O3/c1-18-7-3-12-11(9-18)13(17-16-12)14(21)19-6-2-4-15(22,10-20)5-8-19/h20,22H,2-10H2,1H3,(H,16,17)
InChIKeyNLJODJMYOCBIIR-UHFFFAOYSA-N
XLogP-0.25
TPSA92.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone?
The IUPAC name of [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone (CID 56902410) is [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone.
What is the SMILES notation for [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone?
The canonical SMILES for [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone is CN1CCc2[nH]nc(C(=O)N3CCCC(O)(CO)CC3)c2C1.
What is the InChIKey of [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone?
The InChIKey is NLJODJMYOCBIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-18-7-3-12-11(9-18)13(17-16-12)14(21)19-6-2-4-15(22,10-20)5-8-19/h20,22H,2-10H2,1H3,(H,16,17).
What are the key properties of [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone?
[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone has a molecular weight of 308.38 g/mol, XLogP of -0.25, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone is sourced from PubChem (CID 56902410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).