N-[(1R,5S)-8-[2-(4-chloro-2-methylphenoxy)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide

C22H25ClN4O3 — CID 91912313

IUPACN-[(1R,5S)-8-[2-(4-chloro-2-methylphenoxy)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3C(=O)COc2ccc(Cl)cc2C)cn1
InChIInChI=1S/C22H25ClN4O3/c1-13-7-15(23)3-6-20(13)30-12-21(28)27-17-4-5-18(27)9-16(8-17)26-22(29)19-11-24-14(2)10-25-19/h3,6-7,10-11,16-18H,4-5,8-9,12H2,1-2H3,(H,26,29)/t16?,17-,18+
InChIKeyHEBRXFZGRWDBBD-AYHJJNSGSA-N
MW428.92 g/mol
LogP3.08
Rot. Bonds5

About N-[(1R,5S)-8-[2-(4-chloro-2-methylphenoxy)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide

N-[(1R,5S)-8-[2-(4-chloro-2-methylphenoxy)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide (PubChem CID 91912313) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is N-[(1R,5S)-8-[2-(4-chloro-2-methylphenoxy)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S)-8-[2-(4-chloro-2-methylphenoxy)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide
PubChem CID91912313
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC NameN-[(1R,5S)-8-[2-(4-chloro-2-methylphenoxy)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3C(=O)COc2ccc(Cl)cc2C)cn1
InChIInChI=1S/C22H25ClN4O3/c1-13-7-15(23)3-6-20(13)30-12-21(28)27-17-4-5-18(27)9-16(8-17)26-22(29)19-11-24-14(2)10-25-19/h3,6-7,10-11,16-18H,4-5,8-9,12H2,1-2H3,(H,26,29)/t16?,17-,18+
InChIKeyHEBRXFZGRWDBBD-AYHJJNSGSA-N
XLogP3.08
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 ≤ 53.08
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-(4-chloro-2-methylphenoxy)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide?
The IUPAC name of N-[(1R,5S)-8-[2-(4-chloro-2-methylphenoxy)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide (CID 91912313) is N-[(1R,5S)-8-[2-(4-chloro-2-methylphenoxy)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[(1R,5S)-8-[2-(4-chloro-2-methylphenoxy)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[(1R,5S)-8-[2-(4-chloro-2-methylphenoxy)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide is Cc1cnc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3C(=O)COc2ccc(Cl)cc2C)cn1.
What is the InChIKey of N-[(1R,5S)-8-[2-(4-chloro-2-methylphenoxy)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide?
The InChIKey is HEBRXFZGRWDBBD-AYHJJNSGSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-13-7-15(23)3-6-20(13)30-12-21(28)27-17-4-5-18(27)9-16(8-17)26-22(29)19-11-24-14(2)10-25-19/h3,6-7,10-11,16-18H,4-5,8-9,12H2,1-2H3,(H,26,29)/t16?,17-,18+.
What are the key properties of N-[(1R,5S)-8-[2-(4-chloro-2-methylphenoxy)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide?
N-[(1R,5S)-8-[2-(4-chloro-2-methylphenoxy)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide has a molecular weight of 428.92 g/mol, XLogP of 3.08, 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-(4-chloro-2-methylphenoxy)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 91912313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).