N-[3-[4-[3-[bis[(4-fluorophenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine

C33H38ClF2N5 — CID 11006361

IUPACN-[3-[4-[3-[bis[(4-fluorophenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
SMILESFc1ccc(CN(CCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C33H38ClF2N5/c34-28-7-12-31-32(13-15-38-33(31)23-28)37-14-1-16-39-19-21-40(22-20-39)17-2-18-41(24-26-3-8-29(35)9-4-26)25-27-5-10-30(36)11-6-27/h3-13,15,23H,1-2,14,16-22,24-25H2,(H,37,38)
InChIKeyIUUONQCDOYTTHZ-UHFFFAOYSA-N
MW578.15 g/mol
LogP6.68
Rot. Bonds13

About N-[3-[4-[3-[bis[(4-fluorophenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine

N-[3-[4-[3-[bis[(4-fluorophenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine (PubChem CID 11006361) has the molecular formula C33H38ClF2N5 and a molecular weight of 578.15 g/mol. Its IUPAC name is N-[3-[4-[3-[bis[(4-fluorophenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine.

Molecular Properties

Compound NameN-[3-[4-[3-[bis[(4-fluorophenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
PubChem CID11006361
Molecular FormulaC33H38ClF2N5
Molecular Weight578.15 g/mol
Exact Mass577.28
IUPAC NameN-[3-[4-[3-[bis[(4-fluorophenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
SMILESFc1ccc(CN(CCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C33H38ClF2N5/c34-28-7-12-31-32(13-15-38-33(31)23-28)37-14-1-16-39-19-21-40(22-20-39)17-2-18-41(24-26-3-8-29(35)9-4-26)25-27-5-10-30(36)11-6-27/h3-13,15,23H,1-2,14,16-22,24-25H2,(H,37,38)
InChIKeyIUUONQCDOYTTHZ-UHFFFAOYSA-N
XLogP6.68
TPSA34.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.15
LogP ≤ 56.68
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-[3-[4-[3-[bis[(4-fluorophenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
The IUPAC name of N-[3-[4-[3-[bis[(4-fluorophenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine (CID 11006361) is N-[3-[4-[3-[bis[(4-fluorophenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine.
What is the SMILES notation for N-[3-[4-[3-[bis[(4-fluorophenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
The canonical SMILES for N-[3-[4-[3-[bis[(4-fluorophenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine is Fc1ccc(CN(CCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)Cc2ccc(F)cc2)cc1.
What is the InChIKey of N-[3-[4-[3-[bis[(4-fluorophenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
The InChIKey is IUUONQCDOYTTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClF2N5/c34-28-7-12-31-32(13-15-38-33(31)23-28)37-14-1-16-39-19-21-40(22-20-39)17-2-18-41(24-26-3-8-29(35)9-4-26)25-27-5-10-30(36)11-6-27/h3-13,15,23H,1-2,14,16-22,24-25H2,(H,37,38).
What are the key properties of N-[3-[4-[3-[bis[(4-fluorophenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
N-[3-[4-[3-[bis[(4-fluorophenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine has a molecular weight of 578.15 g/mol, XLogP of 6.68, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-[bis[(4-fluorophenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine is sourced from PubChem (CID 11006361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).