3-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethyl]-1H-pyridazin-6-one

C20H25N3O2 — CID 123931976

IUPAC3-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethyl]-1H-pyridazin-6-one
SMILESO=c1ccc(CCN2CC3CC(O)(Cc4ccccc4)CC3C2)n[nH]1
InChIInChI=1S/C20H25N3O2/c24-19-7-6-18(21-22-19)8-9-23-13-16-11-20(25,12-17(16)14-23)10-15-4-2-1-3-5-15/h1-7,16-17,25H,8-14H2,(H,22,24)
InChIKeyVTPKXNCUOQVAIC-UHFFFAOYSA-N
MW339.44 g/mol
LogP1.63
Rot. Bonds5

About 3-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethyl]-1H-pyridazin-6-one

3-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethyl]-1H-pyridazin-6-one (PubChem CID 123931976) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethyl]-1H-pyridazin-6-one
PubChem CID123931976
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name3-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethyl]-1H-pyridazin-6-one
SMILESO=c1ccc(CCN2CC3CC(O)(Cc4ccccc4)CC3C2)n[nH]1
InChIInChI=1S/C20H25N3O2/c24-19-7-6-18(21-22-19)8-9-23-13-16-11-20(25,12-17(16)14-23)10-15-4-2-1-3-5-15/h1-7,16-17,25H,8-14H2,(H,22,24)
InChIKeyVTPKXNCUOQVAIC-UHFFFAOYSA-N
XLogP1.63
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(3aS,6aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methylsulfanyl]-1H-pyridin-2-one
CID 126687364
N-[4-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethyl]phenyl]acetamide
CID 123229576
N-[5-[2-[(3aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]-2-pyridinyl]acetamide
CID 144818980
5-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-1,3-dihydroindol-2-one
CID 123962205
2-[2-(4-hydroxyphenyl)ethyl]-5-(2-phenylethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 123595990
6-[2-[(3aS,6aR)-5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]pyridin-3-ol
CID 167300914
2-[(3aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
CID 144818927
3-[3-[(3aS,6aR)-2-acetyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1H-pyridazin-6-one
CID 165425532
8-[2-[(3aR,6aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one
CID 135368855
6-[1-[(3aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]-3H-1,3-benzoxazol-2-one
CID 167300852
6-[1-[(3aS,6aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]-3H-1,3-benzoxazol-2-one
CID 126686944
2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(4-methoxyphenyl)ethanone
CID 123728742

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethyl]-1H-pyridazin-6-one (CID 123931976) is 3-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethyl]-1H-pyridazin-6-one is O=c1ccc(CCN2CC3CC(O)(Cc4ccccc4)CC3C2)n[nH]1.
What is the InChIKey of 3-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethyl]-1H-pyridazin-6-one?
The InChIKey is VTPKXNCUOQVAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c24-19-7-6-18(21-22-19)8-9-23-13-16-11-20(25,12-17(16)14-23)10-15-4-2-1-3-5-15/h1-7,16-17,25H,8-14H2,(H,22,24).
What are the key properties of 3-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethyl]-1H-pyridazin-6-one?
3-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethyl]-1H-pyridazin-6-one has a molecular weight of 339.44 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethyl]-1H-pyridazin-6-one is sourced from PubChem (CID 123931976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).