1-[2-[(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-2-pyridinyl]ethyl]-4-(5-methylcyclohepta-1,3,6-trien-1-yl)piperazine

C24H31N3 — CID 130462165

IUPAC1-[2-[(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-2-pyridinyl]ethyl]-4-(5-methylcyclohepta-1,3,6-trien-1-yl)piperazine
SMILESC=c1ccc(CCN2CCN(C3=CC=CC(C)C=C3)CC2)n/c1=C/C=C\C
InChIInChI=1S/C24H31N3/c1-4-5-9-24-21(3)11-12-22(25-24)14-15-26-16-18-27(19-17-26)23-8-6-7-20(2)10-13-23/h4-13,20H,3,14-19H2,1-2H3/b5-4-,24-9+
InChIKeyOIXMQPDMIKVGRK-FNDQEGFJSA-N
MW361.53 g/mol
LogP2.65
Rot. Bonds5

About 1-[2-[(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-2-pyridinyl]ethyl]-4-(5-methylcyclohepta-1,3,6-trien-1-yl)piperazine

1-[2-[(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-2-pyridinyl]ethyl]-4-(5-methylcyclohepta-1,3,6-trien-1-yl)piperazine (PubChem CID 130462165) has the molecular formula C24H31N3 and a molecular weight of 361.53 g/mol. Its IUPAC name is 1-[2-[(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-2-pyridinyl]ethyl]-4-(5-methylcyclohepta-1,3,6-trien-1-yl)piperazine.

Molecular Properties

Compound Name1-[2-[(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-2-pyridinyl]ethyl]-4-(5-methylcyclohepta-1,3,6-trien-1-yl)piperazine
PubChem CID130462165
Molecular FormulaC24H31N3
Molecular Weight361.53 g/mol
Exact Mass361.25
IUPAC Name1-[2-[(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-2-pyridinyl]ethyl]-4-(5-methylcyclohepta-1,3,6-trien-1-yl)piperazine
SMILESC=c1ccc(CCN2CCN(C3=CC=CC(C)C=C3)CC2)n/c1=C/C=C\C
InChIInChI=1S/C24H31N3/c1-4-5-9-24-21(3)11-12-22(25-24)14-15-26-16-18-27(19-17-26)23-8-6-7-20(2)10-13-23/h4-13,20H,3,14-19H2,1-2H3/b5-4-,24-9+
InChIKeyOIXMQPDMIKVGRK-FNDQEGFJSA-N
XLogP2.65
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-2-pyridinyl]ethyl]-4-(5-methylcyclohepta-1,3,6-trien-1-yl)piperazine?
The IUPAC name of 1-[2-[(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-2-pyridinyl]ethyl]-4-(5-methylcyclohepta-1,3,6-trien-1-yl)piperazine (CID 130462165) is 1-[2-[(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-2-pyridinyl]ethyl]-4-(5-methylcyclohepta-1,3,6-trien-1-yl)piperazine.
What is the SMILES notation for 1-[2-[(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-2-pyridinyl]ethyl]-4-(5-methylcyclohepta-1,3,6-trien-1-yl)piperazine?
The canonical SMILES for 1-[2-[(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-2-pyridinyl]ethyl]-4-(5-methylcyclohepta-1,3,6-trien-1-yl)piperazine is C=c1ccc(CCN2CCN(C3=CC=CC(C)C=C3)CC2)n/c1=C/C=C\C.
What is the InChIKey of 1-[2-[(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-2-pyridinyl]ethyl]-4-(5-methylcyclohepta-1,3,6-trien-1-yl)piperazine?
The InChIKey is OIXMQPDMIKVGRK-FNDQEGFJSA-N. The full InChI is InChI=1S/C24H31N3/c1-4-5-9-24-21(3)11-12-22(25-24)14-15-26-16-18-27(19-17-26)23-8-6-7-20(2)10-13-23/h4-13,20H,3,14-19H2,1-2H3/b5-4-,24-9+.
What are the key properties of 1-[2-[(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-2-pyridinyl]ethyl]-4-(5-methylcyclohepta-1,3,6-trien-1-yl)piperazine?
1-[2-[(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-2-pyridinyl]ethyl]-4-(5-methylcyclohepta-1,3,6-trien-1-yl)piperazine has a molecular weight of 361.53 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6E)-6-[(Z)-but-2-enylidene]-5-methylidene-2-pyridinyl]ethyl]-4-(5-methylcyclohepta-1,3,6-trien-1-yl)piperazine is sourced from PubChem (CID 130462165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).