2-acetyl-5-[5-[(3R)-3-ethylpyrrolidin-1-yl]cyclohepta-1,4,6-trien-1-yl]cyclohexa-2,5-dien-1-one

C21H25NO2 — CID 166751595

IUPAC2-acetyl-5-[5-[(3R)-3-ethylpyrrolidin-1-yl]cyclohepta-1,4,6-trien-1-yl]cyclohexa-2,5-dien-1-one
SMILESCC[C@@H]1CCN(C2=CCC=C(C3=CC(=O)C(C(C)=O)=CC3)C=C2)C1
InChIInChI=1S/C21H25NO2/c1-3-16-11-12-22(14-16)19-6-4-5-17(7-9-19)18-8-10-20(15(2)23)21(24)13-18/h5-7,9-10,13,16H,3-4,8,11-12,14H2,1-2H3/t16-/m1/s1
InChIKeyBUIRHNCQMCXTBT-MRXNPFEDSA-N
MW323.44 g/mol
LogP3.90
Rot. Bonds4

About 2-acetyl-5-[5-[(3R)-3-ethylpyrrolidin-1-yl]cyclohepta-1,4,6-trien-1-yl]cyclohexa-2,5-dien-1-one

2-acetyl-5-[5-[(3R)-3-ethylpyrrolidin-1-yl]cyclohepta-1,4,6-trien-1-yl]cyclohexa-2,5-dien-1-one (PubChem CID 166751595) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-acetyl-5-[5-[(3R)-3-ethylpyrrolidin-1-yl]cyclohepta-1,4,6-trien-1-yl]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-acetyl-5-[5-[(3R)-3-ethylpyrrolidin-1-yl]cyclohepta-1,4,6-trien-1-yl]cyclohexa-2,5-dien-1-one
PubChem CID166751595
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name2-acetyl-5-[5-[(3R)-3-ethylpyrrolidin-1-yl]cyclohepta-1,4,6-trien-1-yl]cyclohexa-2,5-dien-1-one
SMILESCC[C@@H]1CCN(C2=CCC=C(C3=CC(=O)C(C(C)=O)=CC3)C=C2)C1
InChIInChI=1S/C21H25NO2/c1-3-16-11-12-22(14-16)19-6-4-5-17(7-9-19)18-8-10-20(15(2)23)21(24)13-18/h5-7,9-10,13,16H,3-4,8,11-12,14H2,1-2H3/t16-/m1/s1
InChIKeyBUIRHNCQMCXTBT-MRXNPFEDSA-N
XLogP3.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-[5-[(3R)-3-ethylpyrrolidin-1-yl]cyclohepta-1,4,6-trien-1-yl]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2-acetyl-5-[5-[(3R)-3-ethylpyrrolidin-1-yl]cyclohepta-1,4,6-trien-1-yl]cyclohexa-2,5-dien-1-one (CID 166751595) is 2-acetyl-5-[5-[(3R)-3-ethylpyrrolidin-1-yl]cyclohepta-1,4,6-trien-1-yl]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-acetyl-5-[5-[(3R)-3-ethylpyrrolidin-1-yl]cyclohepta-1,4,6-trien-1-yl]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-acetyl-5-[5-[(3R)-3-ethylpyrrolidin-1-yl]cyclohepta-1,4,6-trien-1-yl]cyclohexa-2,5-dien-1-one is CC[C@@H]1CCN(C2=CCC=C(C3=CC(=O)C(C(C)=O)=CC3)C=C2)C1.
What is the InChIKey of 2-acetyl-5-[5-[(3R)-3-ethylpyrrolidin-1-yl]cyclohepta-1,4,6-trien-1-yl]cyclohexa-2,5-dien-1-one?
The InChIKey is BUIRHNCQMCXTBT-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25NO2/c1-3-16-11-12-22(14-16)19-6-4-5-17(7-9-19)18-8-10-20(15(2)23)21(24)13-18/h5-7,9-10,13,16H,3-4,8,11-12,14H2,1-2H3/t16-/m1/s1.
What are the key properties of 2-acetyl-5-[5-[(3R)-3-ethylpyrrolidin-1-yl]cyclohepta-1,4,6-trien-1-yl]cyclohexa-2,5-dien-1-one?
2-acetyl-5-[5-[(3R)-3-ethylpyrrolidin-1-yl]cyclohepta-1,4,6-trien-1-yl]cyclohexa-2,5-dien-1-one has a molecular weight of 323.44 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-[5-[(3R)-3-ethylpyrrolidin-1-yl]cyclohepta-1,4,6-trien-1-yl]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 166751595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).