1-[5-[[(5E)-1-[2-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]ethyl]-2-methyl-4-methylidene-5-prop-2-enylidenepyrrol-3-yl]methyl]cyclohepta-1,3,6-trien-1-yl]-N-methylmethanamine

C32H48FN3 — CID 144880012

IUPAC1-[5-[[(5E)-1-[2-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]ethyl]-2-methyl-4-methylidene-5-prop-2-enylidenepyrrol-3-yl]methyl]cyclohepta-1,3,6-trien-1-yl]-N-methylmethanamine
SMILESC=C/C=c1\c(=C)c(CC2C=CC=C(CNC)C=C2)c(C)n1CCC1CCN(CC(F)(CC)CC)CC1
InChIInChI=1S/C32H48FN3/c1-7-11-31-25(4)30(22-28-12-10-13-29(15-14-28)23-34-6)26(5)36(31)21-18-27-16-19-35(20-17-27)24-32(33,8-2)9-3/h7,10-15,27-28,34H,1,4,8-9,16-24H2,2-3,5-6H3/b31-11+
InChIKeyNKPCJTRNVYFROZ-QFDQHJFZSA-N
MW493.76 g/mol
LogP5.23
Rot. Bonds12

About 1-[5-[[(5E)-1-[2-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]ethyl]-2-methyl-4-methylidene-5-prop-2-enylidenepyrrol-3-yl]methyl]cyclohepta-1,3,6-trien-1-yl]-N-methylmethanamine

1-[5-[[(5E)-1-[2-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]ethyl]-2-methyl-4-methylidene-5-prop-2-enylidenepyrrol-3-yl]methyl]cyclohepta-1,3,6-trien-1-yl]-N-methylmethanamine (PubChem CID 144880012) has the molecular formula C32H48FN3 and a molecular weight of 493.76 g/mol. Its IUPAC name is 1-[5-[[(5E)-1-[2-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]ethyl]-2-methyl-4-methylidene-5-prop-2-enylidenepyrrol-3-yl]methyl]cyclohepta-1,3,6-trien-1-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[[(5E)-1-[2-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]ethyl]-2-methyl-4-methylidene-5-prop-2-enylidenepyrrol-3-yl]methyl]cyclohepta-1,3,6-trien-1-yl]-N-methylmethanamine
PubChem CID144880012
Molecular FormulaC32H48FN3
Molecular Weight493.76 g/mol
Exact Mass493.38
IUPAC Name1-[5-[[(5E)-1-[2-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]ethyl]-2-methyl-4-methylidene-5-prop-2-enylidenepyrrol-3-yl]methyl]cyclohepta-1,3,6-trien-1-yl]-N-methylmethanamine
SMILESC=C/C=c1\c(=C)c(CC2C=CC=C(CNC)C=C2)c(C)n1CCC1CCN(CC(F)(CC)CC)CC1
InChIInChI=1S/C32H48FN3/c1-7-11-31-25(4)30(22-28-12-10-13-29(15-14-28)23-34-6)26(5)36(31)21-18-27-16-19-35(20-17-27)24-32(33,8-2)9-3/h7,10-15,27-28,34H,1,4,8-9,16-24H2,2-3,5-6H3/b31-11+
InChIKeyNKPCJTRNVYFROZ-QFDQHJFZSA-N
XLogP5.23
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.76
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[5-[[(5E)-1-[2-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]ethyl]-2-methyl-4-methylidene-5-prop-2-enylidenepyrrol-3-yl]methyl]cyclohepta-1,3,6-trien-1-yl]-N-methylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(5E)-1-[2-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]ethyl]-2-methyl-4-methylidene-5-prop-2-enylidenepyrrol-3-yl]methyl]cyclohepta-1,3,6-trien-1-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-[[(5E)-1-[2-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]ethyl]-2-methyl-4-methylidene-5-prop-2-enylidenepyrrol-3-yl]methyl]cyclohepta-1,3,6-trien-1-yl]-N-methylmethanamine (CID 144880012) is 1-[5-[[(5E)-1-[2-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]ethyl]-2-methyl-4-methylidene-5-prop-2-enylidenepyrrol-3-yl]methyl]cyclohepta-1,3,6-trien-1-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[[(5E)-1-[2-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]ethyl]-2-methyl-4-methylidene-5-prop-2-enylidenepyrrol-3-yl]methyl]cyclohepta-1,3,6-trien-1-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[[(5E)-1-[2-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]ethyl]-2-methyl-4-methylidene-5-prop-2-enylidenepyrrol-3-yl]methyl]cyclohepta-1,3,6-trien-1-yl]-N-methylmethanamine is C=C/C=c1\c(=C)c(CC2C=CC=C(CNC)C=C2)c(C)n1CCC1CCN(CC(F)(CC)CC)CC1.
What is the InChIKey of 1-[5-[[(5E)-1-[2-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]ethyl]-2-methyl-4-methylidene-5-prop-2-enylidenepyrrol-3-yl]methyl]cyclohepta-1,3,6-trien-1-yl]-N-methylmethanamine?
The InChIKey is NKPCJTRNVYFROZ-QFDQHJFZSA-N. The full InChI is InChI=1S/C32H48FN3/c1-7-11-31-25(4)30(22-28-12-10-13-29(15-14-28)23-34-6)26(5)36(31)21-18-27-16-19-35(20-17-27)24-32(33,8-2)9-3/h7,10-15,27-28,34H,1,4,8-9,16-24H2,2-3,5-6H3/b31-11+.
What are the key properties of 1-[5-[[(5E)-1-[2-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]ethyl]-2-methyl-4-methylidene-5-prop-2-enylidenepyrrol-3-yl]methyl]cyclohepta-1,3,6-trien-1-yl]-N-methylmethanamine?
1-[5-[[(5E)-1-[2-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]ethyl]-2-methyl-4-methylidene-5-prop-2-enylidenepyrrol-3-yl]methyl]cyclohepta-1,3,6-trien-1-yl]-N-methylmethanamine has a molecular weight of 493.76 g/mol, XLogP of 5.23, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(5E)-1-[2-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]ethyl]-2-methyl-4-methylidene-5-prop-2-enylidenepyrrol-3-yl]methyl]cyclohepta-1,3,6-trien-1-yl]-N-methylmethanamine is sourced from PubChem (CID 144880012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).