(2S)-1-(azepan-1-yl)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxypropan-1-one

C23H28N4O2 — CID 94079187

IUPAC(2S)-1-(azepan-1-yl)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxypropan-1-one
SMILESCc1nn(C)c2nc(O[C@@H](C)C(=O)N3CCCCCC3)cc(-c3ccccc3)c12
InChIInChI=1S/C23H28N4O2/c1-16-21-19(18-11-7-6-8-12-18)15-20(24-22(21)26(3)25-16)29-17(2)23(28)27-13-9-4-5-10-14-27/h6-8,11-12,15,17H,4-5,9-10,13-14H2,1-3H3/t17-/m0/s1
InChIKeyXLSOJNXUSMYECO-KRWDZBQOSA-N
MW392.50 g/mol
LogP4.11
Rot. Bonds4

About (2S)-1-(azepan-1-yl)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxypropan-1-one

(2S)-1-(azepan-1-yl)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxypropan-1-one (PubChem CID 94079187) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is (2S)-1-(azepan-1-yl)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-(azepan-1-yl)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxypropan-1-one
PubChem CID94079187
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name(2S)-1-(azepan-1-yl)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxypropan-1-one
SMILESCc1nn(C)c2nc(O[C@@H](C)C(=O)N3CCCCCC3)cc(-c3ccccc3)c12
InChIInChI=1S/C23H28N4O2/c1-16-21-19(18-11-7-6-8-12-18)15-20(24-22(21)26(3)25-16)29-17(2)23(28)27-13-9-4-5-10-14-27/h6-8,11-12,15,17H,4-5,9-10,13-14H2,1-3H3/t17-/m0/s1
InChIKeyXLSOJNXUSMYECO-KRWDZBQOSA-N
XLogP4.11
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-1-(azepan-1-yl)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxypropan-1-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 (2S)-1-(azepan-1-yl)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxypropan-1-one?
The IUPAC name of (2S)-1-(azepan-1-yl)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxypropan-1-one (CID 94079187) is (2S)-1-(azepan-1-yl)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxypropan-1-one.
What is the SMILES notation for (2S)-1-(azepan-1-yl)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxypropan-1-one?
The canonical SMILES for (2S)-1-(azepan-1-yl)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxypropan-1-one is Cc1nn(C)c2nc(O[C@@H](C)C(=O)N3CCCCCC3)cc(-c3ccccc3)c12.
What is the InChIKey of (2S)-1-(azepan-1-yl)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxypropan-1-one?
The InChIKey is XLSOJNXUSMYECO-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-16-21-19(18-11-7-6-8-12-18)15-20(24-22(21)26(3)25-16)29-17(2)23(28)27-13-9-4-5-10-14-27/h6-8,11-12,15,17H,4-5,9-10,13-14H2,1-3H3/t17-/m0/s1.
What are the key properties of (2S)-1-(azepan-1-yl)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxypropan-1-one?
(2S)-1-(azepan-1-yl)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxypropan-1-one has a molecular weight of 392.50 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(azepan-1-yl)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxypropan-1-one is sourced from PubChem (CID 94079187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).