N-[4-[5-[[(3aR,6aS)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]pyrazin-2-yl]phenyl]acetamide

C28H34N4O — CID 160529488

IUPACN-[4-[5-[[(3aR,6aS)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]pyrazin-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cnc(CC3C[C@@H]4CN(CC5CC6C=CC5C6)C[C@@H]4C3)cn2)cc1
InChIInChI=1S/C28H34N4O/c1-18(33)31-26-6-4-21(5-7-26)28-14-29-27(13-30-28)12-20-10-24-16-32(17-25(24)11-20)15-23-9-19-2-3-22(23)8-19/h2-7,13-14,19-20,22-25H,8-12,15-17H2,1H3,(H,31,33)/t19?,20?,22?,23?,24-,25+
InChIKeyQVIRJBOWWRRGNV-ZJHYMYKUSA-N
MW442.61 g/mol
LogP4.81
Rot. Bonds6

About N-[4-[5-[[(3aR,6aS)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]pyrazin-2-yl]phenyl]acetamide

N-[4-[5-[[(3aR,6aS)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]pyrazin-2-yl]phenyl]acetamide (PubChem CID 160529488) has the molecular formula C28H34N4O and a molecular weight of 442.61 g/mol. Its IUPAC name is N-[4-[5-[[(3aR,6aS)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]pyrazin-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-[[(3aR,6aS)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]pyrazin-2-yl]phenyl]acetamide
PubChem CID160529488
Molecular FormulaC28H34N4O
Molecular Weight442.61 g/mol
Exact Mass442.27
IUPAC NameN-[4-[5-[[(3aR,6aS)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]pyrazin-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cnc(CC3C[C@@H]4CN(CC5CC6C=CC5C6)C[C@@H]4C3)cn2)cc1
InChIInChI=1S/C28H34N4O/c1-18(33)31-26-6-4-21(5-7-26)28-14-29-27(13-30-28)12-20-10-24-16-32(17-25(24)11-20)15-23-9-19-2-3-22(23)8-19/h2-7,13-14,19-20,22-25H,8-12,15-17H2,1H3,(H,31,33)/t19?,20?,22?,23?,24-,25+
InChIKeyQVIRJBOWWRRGNV-ZJHYMYKUSA-N
XLogP4.81
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[4-[5-[[(3aR,6aS)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]pyrazin-2-yl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[[(3aR,6aS)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]pyrazin-2-yl]phenyl]acetamide?
The IUPAC name of N-[4-[5-[[(3aR,6aS)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]pyrazin-2-yl]phenyl]acetamide (CID 160529488) is N-[4-[5-[[(3aR,6aS)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]pyrazin-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[5-[[(3aR,6aS)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]pyrazin-2-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[5-[[(3aR,6aS)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]pyrazin-2-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2cnc(CC3C[C@@H]4CN(CC5CC6C=CC5C6)C[C@@H]4C3)cn2)cc1.
What is the InChIKey of N-[4-[5-[[(3aR,6aS)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]pyrazin-2-yl]phenyl]acetamide?
The InChIKey is QVIRJBOWWRRGNV-ZJHYMYKUSA-N. The full InChI is InChI=1S/C28H34N4O/c1-18(33)31-26-6-4-21(5-7-26)28-14-29-27(13-30-28)12-20-10-24-16-32(17-25(24)11-20)15-23-9-19-2-3-22(23)8-19/h2-7,13-14,19-20,22-25H,8-12,15-17H2,1H3,(H,31,33)/t19?,20?,22?,23?,24-,25+.
What are the key properties of N-[4-[5-[[(3aR,6aS)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]pyrazin-2-yl]phenyl]acetamide?
N-[4-[5-[[(3aR,6aS)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]pyrazin-2-yl]phenyl]acetamide has a molecular weight of 442.61 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[[(3aR,6aS)-2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]pyrazin-2-yl]phenyl]acetamide is sourced from PubChem (CID 160529488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).