1-[5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone

C21H30N2O2 — CID 99808117

IUPAC1-[5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone
SMILESCCCc1c(C(=O)N2CCC[C@@]3(CC=CCC3)C2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C21H30N2O2/c1-4-9-17-18(16(3)24)15(2)22-19(17)20(25)23-13-8-12-21(14-23)10-6-5-7-11-21/h5-6,22H,4,7-14H2,1-3H3/t21-/m0/s1
InChIKeyUDARPIIREVOCPT-NRFANRHFSA-N
MW342.48 g/mol
LogP4.44
Rot. Bonds4

About 1-[5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone

1-[5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone (PubChem CID 99808117) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-[5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone
PubChem CID99808117
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name1-[5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone
SMILESCCCc1c(C(=O)N2CCC[C@@]3(CC=CCC3)C2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C21H30N2O2/c1-4-9-17-18(16(3)24)15(2)22-19(17)20(25)23-13-8-12-21(14-23)10-6-5-7-11-21/h5-6,22H,4,7-14H2,1-3H3/t21-/m0/s1
InChIKeyUDARPIIREVOCPT-NRFANRHFSA-N
XLogP4.44
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone (CID 99808117) is 1-[5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone is CCCc1c(C(=O)N2CCC[C@@]3(CC=CCC3)C2)[nH]c(C)c1C(C)=O.
What is the InChIKey of 1-[5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is UDARPIIREVOCPT-NRFANRHFSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-4-9-17-18(16(3)24)15(2)22-19(17)20(25)23-13-8-12-21(14-23)10-6-5-7-11-21/h5-6,22H,4,7-14H2,1-3H3/t21-/m0/s1.
What are the key properties of 1-[5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone?
1-[5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 342.48 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(6S)-2-azaspiro[5.5]undec-9-ene-2-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 99808117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).