7-(azepane-1-carbonyl)-5-(2-methoxyethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one

C22H32N4O3 — CID 178202052

IUPAC7-(azepane-1-carbonyl)-5-(2-methoxyethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
SMILESCOCCN1CC(C(=O)N2CCCCCC2)C2NN(c3ccccc3)C(=O)C2C1
InChIInChI=1S/C22H32N4O3/c1-29-14-13-24-15-18(21(27)25-11-7-2-3-8-12-25)20-19(16-24)22(28)26(23-20)17-9-5-4-6-10-17/h4-6,9-10,18-20,23H,2-3,7-8,11-16H2,1H3
InChIKeyUHICLDZQHKYMAW-UHFFFAOYSA-N
MW400.52 g/mol
LogP1.50
Rot. Bonds5

About 7-(azepane-1-carbonyl)-5-(2-methoxyethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one

7-(azepane-1-carbonyl)-5-(2-methoxyethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one (PubChem CID 178202052) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 7-(azepane-1-carbonyl)-5-(2-methoxyethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one.

Molecular Properties

Compound Name7-(azepane-1-carbonyl)-5-(2-methoxyethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
PubChem CID178202052
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name7-(azepane-1-carbonyl)-5-(2-methoxyethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
SMILESCOCCN1CC(C(=O)N2CCCCCC2)C2NN(c3ccccc3)C(=O)C2C1
InChIInChI=1S/C22H32N4O3/c1-29-14-13-24-15-18(21(27)25-11-7-2-3-8-12-25)20-19(16-24)22(28)26(23-20)17-9-5-4-6-10-17/h4-6,9-10,18-20,23H,2-3,7-8,11-16H2,1H3
InChIKeyUHICLDZQHKYMAW-UHFFFAOYSA-N
XLogP1.50
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-5-(2-methoxyethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
CID 178187777
7-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-5-(2-methoxyethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
CID 178187335
7-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-5-(2-methoxyethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
CID 178187334
7-(2,3-dihydroindole-1-carbonyl)-5-(2-methoxyethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
CID 178187345
7-(4-acetylpiperazine-1-carbonyl)-5-ethyl-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
CID 178188124
5-ethyl-7-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
CID 178187173
5-ethyl-7-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
CID 178188116
N-[2-(cyclohexen-1-yl)ethyl]-5-(2-methoxyethyl)-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxamide
CID 178202054
7-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-phenyl-5-propyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
CID 178186547
5-(2-methoxyethyl)-3-oxo-2-phenyl-N-[4-(trifluoromethoxy)phenyl]-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxamide
CID 178187947
5-ethyl-2-phenyl-7-[4-(3-phenylpropanoyl)piperazine-1-carbonyl]-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one
CID 178187118
2-[4-(5-methyl-3-oxo-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carbonyl)piperazin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 178188112

Frequently Asked Questions

What is the IUPAC name of 7-(azepane-1-carbonyl)-5-(2-methoxyethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one?
The IUPAC name of 7-(azepane-1-carbonyl)-5-(2-methoxyethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one (CID 178202052) is 7-(azepane-1-carbonyl)-5-(2-methoxyethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one.
What is the SMILES notation for 7-(azepane-1-carbonyl)-5-(2-methoxyethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one?
The canonical SMILES for 7-(azepane-1-carbonyl)-5-(2-methoxyethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one is COCCN1CC(C(=O)N2CCCCCC2)C2NN(c3ccccc3)C(=O)C2C1.
What is the InChIKey of 7-(azepane-1-carbonyl)-5-(2-methoxyethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one?
The InChIKey is UHICLDZQHKYMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-29-14-13-24-15-18(21(27)25-11-7-2-3-8-12-25)20-19(16-24)22(28)26(23-20)17-9-5-4-6-10-17/h4-6,9-10,18-20,23H,2-3,7-8,11-16H2,1H3.
What are the key properties of 7-(azepane-1-carbonyl)-5-(2-methoxyethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one?
7-(azepane-1-carbonyl)-5-(2-methoxyethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one has a molecular weight of 400.52 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azepane-1-carbonyl)-5-(2-methoxyethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-3-one is sourced from PubChem (CID 178202052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).