(2Z,4Z)-8-methyl-2,4-bis[(1-methylpyrrol-2-yl)methylidene]-8-azabicyclo[3.2.1]octan-3-one

C20H23N3O — CID 11841689

IUPAC(2Z,4Z)-8-methyl-2,4-bis[(1-methylpyrrol-2-yl)methylidene]-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1C2CCC1/C(=C/c1cccn1C)C(=O)/C2=C\c1cccn1C
InChIInChI=1S/C20H23N3O/c1-21-10-4-6-14(21)12-16-18-8-9-19(23(18)3)17(20(16)24)13-15-7-5-11-22(15)2/h4-7,10-13,18-19H,8-9H2,1-3H3/b16-12-,17-13-
InChIKeyMBGQGHRLHHVUQP-MCOFMCJXSA-N
MW321.42 g/mol
LogP2.88
Rot. Bonds2

About (2Z,4Z)-8-methyl-2,4-bis[(1-methylpyrrol-2-yl)methylidene]-8-azabicyclo[3.2.1]octan-3-one

(2Z,4Z)-8-methyl-2,4-bis[(1-methylpyrrol-2-yl)methylidene]-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 11841689) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is (2Z,4Z)-8-methyl-2,4-bis[(1-methylpyrrol-2-yl)methylidene]-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(2Z,4Z)-8-methyl-2,4-bis[(1-methylpyrrol-2-yl)methylidene]-8-azabicyclo[3.2.1]octan-3-one
PubChem CID11841689
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name(2Z,4Z)-8-methyl-2,4-bis[(1-methylpyrrol-2-yl)methylidene]-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1C2CCC1/C(=C/c1cccn1C)C(=O)/C2=C\c1cccn1C
InChIInChI=1S/C20H23N3O/c1-21-10-4-6-14(21)12-16-18-8-9-19(23(18)3)17(20(16)24)13-15-7-5-11-22(15)2/h4-7,10-13,18-19H,8-9H2,1-3H3/b16-12-,17-13-
InChIKeyMBGQGHRLHHVUQP-MCOFMCJXSA-N
XLogP2.88
TPSA30.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-8-methyl-2,4-bis[(1-methylpyrrol-2-yl)methylidene]-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (2Z,4Z)-8-methyl-2,4-bis[(1-methylpyrrol-2-yl)methylidene]-8-azabicyclo[3.2.1]octan-3-one (CID 11841689) is (2Z,4Z)-8-methyl-2,4-bis[(1-methylpyrrol-2-yl)methylidene]-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (2Z,4Z)-8-methyl-2,4-bis[(1-methylpyrrol-2-yl)methylidene]-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (2Z,4Z)-8-methyl-2,4-bis[(1-methylpyrrol-2-yl)methylidene]-8-azabicyclo[3.2.1]octan-3-one is CN1C2CCC1/C(=C/c1cccn1C)C(=O)/C2=C\c1cccn1C.
What is the InChIKey of (2Z,4Z)-8-methyl-2,4-bis[(1-methylpyrrol-2-yl)methylidene]-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is MBGQGHRLHHVUQP-MCOFMCJXSA-N. The full InChI is InChI=1S/C20H23N3O/c1-21-10-4-6-14(21)12-16-18-8-9-19(23(18)3)17(20(16)24)13-15-7-5-11-22(15)2/h4-7,10-13,18-19H,8-9H2,1-3H3/b16-12-,17-13-.
What are the key properties of (2Z,4Z)-8-methyl-2,4-bis[(1-methylpyrrol-2-yl)methylidene]-8-azabicyclo[3.2.1]octan-3-one?
(2Z,4Z)-8-methyl-2,4-bis[(1-methylpyrrol-2-yl)methylidene]-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 321.42 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-8-methyl-2,4-bis[(1-methylpyrrol-2-yl)methylidene]-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 11841689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).