N-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methyl]-2-pyrrolidin-1-ylethanamine

C27H33FN4O — CID 155537650

IUPACN-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methyl]-2-pyrrolidin-1-ylethanamine
SMILESFc1ccc2nc(-c3ccc(CN4CCOCC4)cc3)cc(CNCCN3CCCC3)c2c1
InChIInChI=1S/C27H33FN4O/c28-24-7-8-26-25(18-24)23(19-29-9-12-31-10-1-2-11-31)17-27(30-26)22-5-3-21(4-6-22)20-32-13-15-33-16-14-32/h3-8,17-18,29H,1-2,9-16,19-20H2
InChIKeyJCMPAEOHSDRKGS-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.06
Rot. Bonds8

About N-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methyl]-2-pyrrolidin-1-ylethanamine

N-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methyl]-2-pyrrolidin-1-ylethanamine (PubChem CID 155537650) has the molecular formula C27H33FN4O and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methyl]-2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound NameN-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methyl]-2-pyrrolidin-1-ylethanamine
PubChem CID155537650
Molecular FormulaC27H33FN4O
Molecular Weight448.59 g/mol
Exact Mass448.26
IUPAC NameN-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methyl]-2-pyrrolidin-1-ylethanamine
SMILESFc1ccc2nc(-c3ccc(CN4CCOCC4)cc3)cc(CNCCN3CCCC3)c2c1
InChIInChI=1S/C27H33FN4O/c28-24-7-8-26-25(18-24)23(19-29-9-12-31-10-1-2-11-31)17-27(30-26)22-5-3-21(4-6-22)20-32-13-15-33-16-14-32/h3-8,17-18,29H,1-2,9-16,19-20H2
InChIKeyJCMPAEOHSDRKGS-UHFFFAOYSA-N
XLogP4.06
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methyl]-2-pyrrolidin-1-ylethanamine?
The IUPAC name of N-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methyl]-2-pyrrolidin-1-ylethanamine (CID 155537650) is N-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methyl]-2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for N-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methyl]-2-pyrrolidin-1-ylethanamine?
The canonical SMILES for N-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methyl]-2-pyrrolidin-1-ylethanamine is Fc1ccc2nc(-c3ccc(CN4CCOCC4)cc3)cc(CNCCN3CCCC3)c2c1.
What is the InChIKey of N-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methyl]-2-pyrrolidin-1-ylethanamine?
The InChIKey is JCMPAEOHSDRKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O/c28-24-7-8-26-25(18-24)23(19-29-9-12-31-10-1-2-11-31)17-27(30-26)22-5-3-21(4-6-22)20-32-13-15-33-16-14-32/h3-8,17-18,29H,1-2,9-16,19-20H2.
What are the key properties of N-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methyl]-2-pyrrolidin-1-ylethanamine?
N-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methyl]-2-pyrrolidin-1-ylethanamine has a molecular weight of 448.59 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]methyl]-2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 155537650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).