4-[1-[(3aR,5S,6aS)-3a-methyl-5-pyrazin-2-yloxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol

C21H27N3O2 — CID 138650669

IUPAC4-[1-[(3aR,5S,6aS)-3a-methyl-5-pyrazin-2-yloxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol
SMILESCC(CN1C[C@H]2C[C@H](Oc3cnccn3)C[C@@]2(C)C1)c1ccc(O)cc1
InChIInChI=1S/C21H27N3O2/c1-15(16-3-5-18(25)6-4-16)12-24-13-17-9-19(10-21(17,2)14-24)26-20-11-22-7-8-23-20/h3-8,11,15,17,19,25H,9-10,12-14H2,1-2H3/t15?,17-,19+,21+/m1/s1
InChIKeyJCRVAAVVNASLCU-ZEPCWJGOSA-N
MW353.47 g/mol
LogP3.47
Rot. Bonds5

About 4-[1-[(3aR,5S,6aS)-3a-methyl-5-pyrazin-2-yloxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol

4-[1-[(3aR,5S,6aS)-3a-methyl-5-pyrazin-2-yloxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol (PubChem CID 138650669) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 4-[1-[(3aR,5S,6aS)-3a-methyl-5-pyrazin-2-yloxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol.

Molecular Properties

Compound Name4-[1-[(3aR,5S,6aS)-3a-methyl-5-pyrazin-2-yloxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol
PubChem CID138650669
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name4-[1-[(3aR,5S,6aS)-3a-methyl-5-pyrazin-2-yloxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol
SMILESCC(CN1C[C@H]2C[C@H](Oc3cnccn3)C[C@@]2(C)C1)c1ccc(O)cc1
InChIInChI=1S/C21H27N3O2/c1-15(16-3-5-18(25)6-4-16)12-24-13-17-9-19(10-21(17,2)14-24)26-20-11-22-7-8-23-20/h3-8,11,15,17,19,25H,9-10,12-14H2,1-2H3/t15?,17-,19+,21+/m1/s1
InChIKeyJCRVAAVVNASLCU-ZEPCWJGOSA-N
XLogP3.47
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[1-[(3aR,5S,6aS)-3a-methyl-5-pyrazin-2-yloxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3aR,5S,6aS)-3a-methyl-5-pyrazin-2-yloxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol?
The IUPAC name of 4-[1-[(3aR,5S,6aS)-3a-methyl-5-pyrazin-2-yloxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol (CID 138650669) is 4-[1-[(3aR,5S,6aS)-3a-methyl-5-pyrazin-2-yloxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol.
What is the SMILES notation for 4-[1-[(3aR,5S,6aS)-3a-methyl-5-pyrazin-2-yloxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol?
The canonical SMILES for 4-[1-[(3aR,5S,6aS)-3a-methyl-5-pyrazin-2-yloxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol is CC(CN1C[C@H]2C[C@H](Oc3cnccn3)C[C@@]2(C)C1)c1ccc(O)cc1.
What is the InChIKey of 4-[1-[(3aR,5S,6aS)-3a-methyl-5-pyrazin-2-yloxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol?
The InChIKey is JCRVAAVVNASLCU-ZEPCWJGOSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-15(16-3-5-18(25)6-4-16)12-24-13-17-9-19(10-21(17,2)14-24)26-20-11-22-7-8-23-20/h3-8,11,15,17,19,25H,9-10,12-14H2,1-2H3/t15?,17-,19+,21+/m1/s1.
What are the key properties of 4-[1-[(3aR,5S,6aS)-3a-methyl-5-pyrazin-2-yloxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol?
4-[1-[(3aR,5S,6aS)-3a-methyl-5-pyrazin-2-yloxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol has a molecular weight of 353.47 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3aR,5S,6aS)-3a-methyl-5-pyrazin-2-yloxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]phenol is sourced from PubChem (CID 138650669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).