1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)methyl]-N,N-dimethyl-4-[(2E,4Z,6E)-6-(4-methylpiperazin-1-yl)octa-2,4,6-trien-3-yl]pyrrolidin-3-amine

C27H43FN4 — CID 166885654

IUPAC1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)methyl]-N,N-dimethyl-4-[(2E,4Z,6E)-6-(4-methylpiperazin-1-yl)octa-2,4,6-trien-3-yl]pyrrolidin-3-amine
SMILESC/C=C(\C=C/C(=C\C)N1CCN(C)CC1)C1CN(CC2=C(C)CCC=C2F)CC1N(C)C
InChIInChI=1S/C27H43FN4/c1-7-22(12-13-23(8-2)32-16-14-30(6)15-17-32)25-19-31(20-27(25)29(4)5)18-24-21(3)10-9-11-26(24)28/h7-8,11-13,25,27H,9-10,14-20H2,1-6H3/b13-12-,22-7+,23-8+
InChIKeyFEPBWMYNSMGYMD-YJIWONPASA-N
MW442.67 g/mol
LogP4.47
Rot. Bonds7

About 1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)methyl]-N,N-dimethyl-4-[(2E,4Z,6E)-6-(4-methylpiperazin-1-yl)octa-2,4,6-trien-3-yl]pyrrolidin-3-amine

1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)methyl]-N,N-dimethyl-4-[(2E,4Z,6E)-6-(4-methylpiperazin-1-yl)octa-2,4,6-trien-3-yl]pyrrolidin-3-amine (PubChem CID 166885654) has the molecular formula C27H43FN4 and a molecular weight of 442.67 g/mol. Its IUPAC name is 1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)methyl]-N,N-dimethyl-4-[(2E,4Z,6E)-6-(4-methylpiperazin-1-yl)octa-2,4,6-trien-3-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)methyl]-N,N-dimethyl-4-[(2E,4Z,6E)-6-(4-methylpiperazin-1-yl)octa-2,4,6-trien-3-yl]pyrrolidin-3-amine
PubChem CID166885654
Molecular FormulaC27H43FN4
Molecular Weight442.67 g/mol
Exact Mass442.35
IUPAC Name1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)methyl]-N,N-dimethyl-4-[(2E,4Z,6E)-6-(4-methylpiperazin-1-yl)octa-2,4,6-trien-3-yl]pyrrolidin-3-amine
SMILESC/C=C(\C=C/C(=C\C)N1CCN(C)CC1)C1CN(CC2=C(C)CCC=C2F)CC1N(C)C
InChIInChI=1S/C27H43FN4/c1-7-22(12-13-23(8-2)32-16-14-30(6)15-17-32)25-19-31(20-27(25)29(4)5)18-24-21(3)10-9-11-26(24)28/h7-8,11-13,25,27H,9-10,14-20H2,1-6H3/b13-12-,22-7+,23-8+
InChIKeyFEPBWMYNSMGYMD-YJIWONPASA-N
XLogP4.47
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.67
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)methyl]-N,N-dimethyl-4-[(2E,4Z,6E)-6-(4-methylpiperazin-1-yl)octa-2,4,6-trien-3-yl]pyrrolidin-3-amine with MolForge

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Launch Full Analysis

Related Compounds

1-[3-[(2E)-2-[(Z)-but-2-enylidene]-4-fluoro-3-methylidenepyrrol-1-yl]propyl]-4-(1-cyclohepta-2,4,6-trien-1-ylethyl)piperazine
CID 143503424
1-[2-(4,4-Diethyl-1-methyl-5-methylidenepyrrolidin-2-yl)ethyl]-4-(4-fluorocyclohexa-1,3-dien-1-yl)-2-methylpiperazine
CID 156376021
4,7-difluoro-3a-[2-fluoro-3-[3-(4-methylpiperazin-1-yl)cyclohexa-2,4-dien-1-yl]buta-1,3-dienyl]-1,2-dimethyl-3,4-dihydro-2H-indole
CID 173648586
1-[1-[(3Z,5E)-5,7-difluoro-2-methylocta-3,5,7-trienyl]piperidin-4-yl]-4-[(3Z,5E)-3-methyl-5-prop-1-en-2-ylhepta-1,3,5-trien-2-yl]piperazine
CID 143279917
5-[(2R)-1-[(2E,4Z)-3,5-difluoro-4-[4-[(2Z,4E)-4-fluorohexa-2,4-dienyl]piperidin-1-yl]hexa-2,4-dienyl]pyrrolidin-2-yl]-4-fluoro-1-N,1-dimethylcyclohexa-3,5-diene-1,2-diamine
CID 155708685
1-[(3Z)-5-cyclopentylidenepenta-1,3-dien-2-yl]-4-[2-(1-pentylpiperidin-4-yl)ethyl]piperazine
CID 89313201
1-[(3S)-3-[(2E)-2-(3-methylbut-2-enylidene)pyrrolidin-1-yl]-3-(5-methylcyclohexa-1,5-dien-1-yl)propyl]piperidine
CID 143120426
Methane;1-(3-methylcyclohepta-1,6-dien-1-yl)-4-pyrrolidin-1-ylpiperidine
CID 143453576
ethane;2-methyl-8-(3-methylbut-1-en-2-yl)-3-[2-[4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]piperazin-1-yl]ethyl]-1-methylidene-2,8-diazaspiro[4.5]decane
CID 156741348
1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-methylidene-3a,4-dihydro-2H-indole
CID 166857876
2,3-Dimethylidene-1-(1-prop-2-enylpiperidin-4-yl)-3a,4-dihydroindole
CID 166857977
1-methyl-4-[[6-[(2R)-1-propan-2-ylpyrrolidin-2-yl]cyclohexa-1,3-dien-1-yl]methyl]piperazine
CID 167248853

Frequently Asked Questions

What is the IUPAC name of 1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)methyl]-N,N-dimethyl-4-[(2E,4Z,6E)-6-(4-methylpiperazin-1-yl)octa-2,4,6-trien-3-yl]pyrrolidin-3-amine?
The IUPAC name of 1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)methyl]-N,N-dimethyl-4-[(2E,4Z,6E)-6-(4-methylpiperazin-1-yl)octa-2,4,6-trien-3-yl]pyrrolidin-3-amine (CID 166885654) is 1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)methyl]-N,N-dimethyl-4-[(2E,4Z,6E)-6-(4-methylpiperazin-1-yl)octa-2,4,6-trien-3-yl]pyrrolidin-3-amine.
What is the SMILES notation for 1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)methyl]-N,N-dimethyl-4-[(2E,4Z,6E)-6-(4-methylpiperazin-1-yl)octa-2,4,6-trien-3-yl]pyrrolidin-3-amine?
The canonical SMILES for 1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)methyl]-N,N-dimethyl-4-[(2E,4Z,6E)-6-(4-methylpiperazin-1-yl)octa-2,4,6-trien-3-yl]pyrrolidin-3-amine is C/C=C(\C=C/C(=C\C)N1CCN(C)CC1)C1CN(CC2=C(C)CCC=C2F)CC1N(C)C.
What is the InChIKey of 1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)methyl]-N,N-dimethyl-4-[(2E,4Z,6E)-6-(4-methylpiperazin-1-yl)octa-2,4,6-trien-3-yl]pyrrolidin-3-amine?
The InChIKey is FEPBWMYNSMGYMD-YJIWONPASA-N. The full InChI is InChI=1S/C27H43FN4/c1-7-22(12-13-23(8-2)32-16-14-30(6)15-17-32)25-19-31(20-27(25)29(4)5)18-24-21(3)10-9-11-26(24)28/h7-8,11-13,25,27H,9-10,14-20H2,1-6H3/b13-12-,22-7+,23-8+.
What are the key properties of 1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)methyl]-N,N-dimethyl-4-[(2E,4Z,6E)-6-(4-methylpiperazin-1-yl)octa-2,4,6-trien-3-yl]pyrrolidin-3-amine?
1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)methyl]-N,N-dimethyl-4-[(2E,4Z,6E)-6-(4-methylpiperazin-1-yl)octa-2,4,6-trien-3-yl]pyrrolidin-3-amine has a molecular weight of 442.67 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-fluoro-2-methylcyclohexa-1,5-dien-1-yl)methyl]-N,N-dimethyl-4-[(2E,4Z,6E)-6-(4-methylpiperazin-1-yl)octa-2,4,6-trien-3-yl]pyrrolidin-3-amine is sourced from PubChem (CID 166885654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).