3-methyl-2-[(1Z)-4-methyl-3-methylidenepenta-1,4-dienyl]-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]oct-2-ene

C17H24N2 — CID 155001966

IUPAC3-methyl-2-[(1Z)-4-methyl-3-methylidenepenta-1,4-dienyl]-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]oct-2-ene
SMILESC=C(C)C(=C)/C=C\C1=C(C)N(C(=C)C)C2CCN1C2
InChIInChI=1S/C17H24N2/c1-12(2)14(5)7-8-17-15(6)19(13(3)4)16-9-10-18(17)11-16/h7-8,16H,1,3,5,9-11H2,2,4,6H3/b8-7-
InChIKeyYMKXIRZNYAWQKN-FPLPWBNLSA-N
MW256.39 g/mol
LogP3.83
Rot. Bonds4

About 3-methyl-2-[(1Z)-4-methyl-3-methylidenepenta-1,4-dienyl]-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]oct-2-ene

3-methyl-2-[(1Z)-4-methyl-3-methylidenepenta-1,4-dienyl]-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]oct-2-ene (PubChem CID 155001966) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-methyl-2-[(1Z)-4-methyl-3-methylidenepenta-1,4-dienyl]-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name3-methyl-2-[(1Z)-4-methyl-3-methylidenepenta-1,4-dienyl]-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]oct-2-ene
PubChem CID155001966
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC Name3-methyl-2-[(1Z)-4-methyl-3-methylidenepenta-1,4-dienyl]-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]oct-2-ene
SMILESC=C(C)C(=C)/C=C\C1=C(C)N(C(=C)C)C2CCN1C2
InChIInChI=1S/C17H24N2/c1-12(2)14(5)7-8-17-15(6)19(13(3)4)16-9-10-18(17)11-16/h7-8,16H,1,3,5,9-11H2,2,4,6H3/b8-7-
InChIKeyYMKXIRZNYAWQKN-FPLPWBNLSA-N
XLogP3.83
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-2-[(1Z)-4-methyl-3-methylidenepenta-1,4-dienyl]-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]oct-2-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1Z)-4-methyl-3-methylidenepenta-1,4-dienyl]-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 3-methyl-2-[(1Z)-4-methyl-3-methylidenepenta-1,4-dienyl]-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]oct-2-ene (CID 155001966) is 3-methyl-2-[(1Z)-4-methyl-3-methylidenepenta-1,4-dienyl]-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 3-methyl-2-[(1Z)-4-methyl-3-methylidenepenta-1,4-dienyl]-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 3-methyl-2-[(1Z)-4-methyl-3-methylidenepenta-1,4-dienyl]-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]oct-2-ene is C=C(C)C(=C)/C=C\C1=C(C)N(C(=C)C)C2CCN1C2.
What is the InChIKey of 3-methyl-2-[(1Z)-4-methyl-3-methylidenepenta-1,4-dienyl]-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]oct-2-ene?
The InChIKey is YMKXIRZNYAWQKN-FPLPWBNLSA-N. The full InChI is InChI=1S/C17H24N2/c1-12(2)14(5)7-8-17-15(6)19(13(3)4)16-9-10-18(17)11-16/h7-8,16H,1,3,5,9-11H2,2,4,6H3/b8-7-.
What are the key properties of 3-methyl-2-[(1Z)-4-methyl-3-methylidenepenta-1,4-dienyl]-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]oct-2-ene?
3-methyl-2-[(1Z)-4-methyl-3-methylidenepenta-1,4-dienyl]-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]oct-2-ene has a molecular weight of 256.39 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(1Z)-4-methyl-3-methylidenepenta-1,4-dienyl]-4-prop-1-en-2-yl-1,4-diazabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 155001966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).