N-[(1R,5S)-8-(2-ethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide

C22H26N4O3 — CID 91924418

IUPACN-[(1R,5S)-8-(2-ethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide
SMILESCCOc1ccccc1C(=O)N1[C@@H]2CC[C@H]1CC(NC(=O)c1cnc(C)cn1)C2
InChIInChI=1S/C22H26N4O3/c1-3-29-20-7-5-4-6-18(20)22(28)26-16-8-9-17(26)11-15(10-16)25-21(27)19-13-23-14(2)12-24-19/h4-7,12-13,15-17H,3,8-11H2,1-2H3,(H,25,27)/t15?,16-,17+
InChIKeyXEUHXUOFAVMOKH-ALOPSCKCSA-N
MW394.48 g/mol
LogP2.75
Rot. Bonds5

About N-[(1R,5S)-8-(2-ethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide

N-[(1R,5S)-8-(2-ethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide (PubChem CID 91924418) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[(1R,5S)-8-(2-ethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S)-8-(2-ethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide
PubChem CID91924418
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC NameN-[(1R,5S)-8-(2-ethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide
SMILESCCOc1ccccc1C(=O)N1[C@@H]2CC[C@H]1CC(NC(=O)c1cnc(C)cn1)C2
InChIInChI=1S/C22H26N4O3/c1-3-29-20-7-5-4-6-18(20)22(28)26-16-8-9-17(26)11-15(10-16)25-21(27)19-13-23-14(2)12-24-19/h4-7,12-13,15-17H,3,8-11H2,1-2H3,(H,25,27)/t15?,16-,17+
InChIKeyXEUHXUOFAVMOKH-ALOPSCKCSA-N
XLogP2.75
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-8-(2-ethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide?
The IUPAC name of N-[(1R,5S)-8-(2-ethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide (CID 91924418) is N-[(1R,5S)-8-(2-ethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[(1R,5S)-8-(2-ethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[(1R,5S)-8-(2-ethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide is CCOc1ccccc1C(=O)N1[C@@H]2CC[C@H]1CC(NC(=O)c1cnc(C)cn1)C2.
What is the InChIKey of N-[(1R,5S)-8-(2-ethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide?
The InChIKey is XEUHXUOFAVMOKH-ALOPSCKCSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-3-29-20-7-5-4-6-18(20)22(28)26-16-8-9-17(26)11-15(10-16)25-21(27)19-13-23-14(2)12-24-19/h4-7,12-13,15-17H,3,8-11H2,1-2H3,(H,25,27)/t15?,16-,17+.
What are the key properties of N-[(1R,5S)-8-(2-ethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide?
N-[(1R,5S)-8-(2-ethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-8-(2-ethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 91924418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).