N-[8-[2-(3-chloro-4-methoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide

C22H25ClN4O3 — CID 156610218

IUPACN-[8-[2-(3-chloro-4-methoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide
SMILESCOc1ccc(CC(=O)N2C3CCC2CC(NC(=O)c2cnc(C)cn2)C3)cc1Cl
InChIInChI=1S/C22H25ClN4O3/c1-13-11-25-19(12-24-13)22(29)26-15-9-16-4-5-17(10-15)27(16)21(28)8-14-3-6-20(30-2)18(23)7-14/h3,6-7,11-12,15-17H,4-5,8-10H2,1-2H3,(H,26,29)
InChIKeyIXIFDYAKEHOTDB-UHFFFAOYSA-N
MW428.92 g/mol
LogP2.94
Rot. Bonds5

About N-[8-[2-(3-chloro-4-methoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide

N-[8-[2-(3-chloro-4-methoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide (PubChem CID 156610218) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is N-[8-[2-(3-chloro-4-methoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[8-[2-(3-chloro-4-methoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide
PubChem CID156610218
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC NameN-[8-[2-(3-chloro-4-methoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide
SMILESCOc1ccc(CC(=O)N2C3CCC2CC(NC(=O)c2cnc(C)cn2)C3)cc1Cl
InChIInChI=1S/C22H25ClN4O3/c1-13-11-25-19(12-24-13)22(29)26-15-9-16-4-5-17(10-15)27(16)21(28)8-14-3-6-20(30-2)18(23)7-14/h3,6-7,11-12,15-17H,4-5,8-10H2,1-2H3,(H,26,29)
InChIKeyIXIFDYAKEHOTDB-UHFFFAOYSA-N
XLogP2.94
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[8-[2-(3-chloro-4-methoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide?
The IUPAC name of N-[8-[2-(3-chloro-4-methoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide (CID 156610218) is N-[8-[2-(3-chloro-4-methoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[8-[2-(3-chloro-4-methoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[8-[2-(3-chloro-4-methoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide is COc1ccc(CC(=O)N2C3CCC2CC(NC(=O)c2cnc(C)cn2)C3)cc1Cl.
What is the InChIKey of N-[8-[2-(3-chloro-4-methoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide?
The InChIKey is IXIFDYAKEHOTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-13-11-25-19(12-24-13)22(29)26-15-9-16-4-5-17(10-15)27(16)21(28)8-14-3-6-20(30-2)18(23)7-14/h3,6-7,11-12,15-17H,4-5,8-10H2,1-2H3,(H,26,29).
What are the key properties of N-[8-[2-(3-chloro-4-methoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide?
N-[8-[2-(3-chloro-4-methoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide has a molecular weight of 428.92 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[2-(3-chloro-4-methoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 156610218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).