(2E,4Z)-8-methyl-2,4-bis(1H-pyrrol-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one

C18H19N3O — CID 6166701

IUPAC(2E,4Z)-8-methyl-2,4-bis(1H-pyrrol-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1C2CCC1/C(=C\c1ccc[nH]1)C(=O)/C2=C\c1ccc[nH]1
InChIInChI=1S/C18H19N3O/c1-21-16-6-7-17(21)15(11-13-5-3-9-20-13)18(22)14(16)10-12-4-2-8-19-12/h2-5,8-11,16-17,19-20H,6-7H2,1H3/b14-10-,15-11+
InChIKeyUTIVJFPJRPAEBG-YCRUPXPOSA-N
MW293.37 g/mol
LogP2.86
Rot. Bonds2

About (2E,4Z)-8-methyl-2,4-bis(1H-pyrrol-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one

(2E,4Z)-8-methyl-2,4-bis(1H-pyrrol-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 6166701) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is (2E,4Z)-8-methyl-2,4-bis(1H-pyrrol-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(2E,4Z)-8-methyl-2,4-bis(1H-pyrrol-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one
PubChem CID6166701
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name(2E,4Z)-8-methyl-2,4-bis(1H-pyrrol-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1C2CCC1/C(=C\c1ccc[nH]1)C(=O)/C2=C\c1ccc[nH]1
InChIInChI=1S/C18H19N3O/c1-21-16-6-7-17(21)15(11-13-5-3-9-20-13)18(22)14(16)10-12-4-2-8-19-12/h2-5,8-11,16-17,19-20H,6-7H2,1H3/b14-10-,15-11+
InChIKeyUTIVJFPJRPAEBG-YCRUPXPOSA-N
XLogP2.86
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-Methyl-2,4-bis(2-pyridinylmethylene)-8-azabicyclo[3.2.1]octan-3-one
CID 15945679
2,6-bis((1-methyl-1H-pyrrol-2-yl)methylene)cyclohexan-1-one
CID 6157225
8-methyl-2,4-bis[(1-methyl-1H-pyrrol-2-yl)methylene]-8-azabicyclo[3.2.1]octan-3-one
CID 11841689
2,6-Bis(1H-pyrrol-2-ylmethylene)cyclohexan-1-one
CID 6445552
1-Benzyl-3,5-bis-(1H-pyrrol-3-ylmethylene)-piperidin-4-one
CID 10337506
1-Benzyl-3-(1H-pyrrol-2-ylmethylene)-piperidin-4-one
CID 10999994
1-Benzyl-3,5-bis-(1H-pyrrol-2-ylmethylene)-piperidin-4-one
CID 11013324
(2E,5E)-2,5-bis(1H-pyrrol-2-ylmethylidene)cyclopentan-1-one
CID 76321111
3-(1H-pyrrol-2-yl)cyclohex-2-en-1-one
CID 83529110
Pyrrolyl-cyclopentenone
CID 91434455
2,6-Bis[(1-methyl-1H-pyrrol-2-yl)methylene]cyclohexanone
CID 216435
1-[2,2-difluoro-12-(1H-pyrrol-2-yl)-2lambda4-thia-3-aza-1-azoniatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]-6-(dimethylamino)hexan-3-one
CID 160888441

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-8-methyl-2,4-bis(1H-pyrrol-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (2E,4Z)-8-methyl-2,4-bis(1H-pyrrol-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one (CID 6166701) is (2E,4Z)-8-methyl-2,4-bis(1H-pyrrol-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (2E,4Z)-8-methyl-2,4-bis(1H-pyrrol-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (2E,4Z)-8-methyl-2,4-bis(1H-pyrrol-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one is CN1C2CCC1/C(=C\c1ccc[nH]1)C(=O)/C2=C\c1ccc[nH]1.
What is the InChIKey of (2E,4Z)-8-methyl-2,4-bis(1H-pyrrol-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is UTIVJFPJRPAEBG-YCRUPXPOSA-N. The full InChI is InChI=1S/C18H19N3O/c1-21-16-6-7-17(21)15(11-13-5-3-9-20-13)18(22)14(16)10-12-4-2-8-19-12/h2-5,8-11,16-17,19-20H,6-7H2,1H3/b14-10-,15-11+.
What are the key properties of (2E,4Z)-8-methyl-2,4-bis(1H-pyrrol-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one?
(2E,4Z)-8-methyl-2,4-bis(1H-pyrrol-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 293.37 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-8-methyl-2,4-bis(1H-pyrrol-2-ylmethylidene)-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 6166701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).