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

C45H48ClN5O2 — CID 10963640

IUPACN-[3-[4-[3-[bis[(3-phenoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
SMILESClc1ccc2c(NCCCN3CCN(CCCN(Cc4cccc(Oc5ccccc5)c4)Cc4cccc(Oc5ccccc5)c4)CC3)ccnc2c1
InChIInChI=1S/C45H48ClN5O2/c46-38-19-20-43-44(21-23-48-45(43)33-38)47-22-9-24-49-27-29-50(30-28-49)25-10-26-51(34-36-11-7-17-41(31-36)52-39-13-3-1-4-14-39)35-37-12-8-18-42(32-37)53-40-15-5-2-6-16-40/h1-8,11-21,23,31-33H,9-10,22,24-30,34-35H2,(H,47,48)
InChIKeyAOAAPUUOAQPXBG-UHFFFAOYSA-N
MW726.37 g/mol
LogP9.98
Rot. Bonds17

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

N-[3-[4-[3-[bis[(3-phenoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine (PubChem CID 10963640) has the molecular formula C45H48ClN5O2 and a molecular weight of 726.37 g/mol. Its IUPAC name is N-[3-[4-[3-[bis[(3-phenoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine.

Molecular Properties

Compound NameN-[3-[4-[3-[bis[(3-phenoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
PubChem CID10963640
Molecular FormulaC45H48ClN5O2
Molecular Weight726.37 g/mol
Exact Mass725.35
IUPAC NameN-[3-[4-[3-[bis[(3-phenoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
SMILESClc1ccc2c(NCCCN3CCN(CCCN(Cc4cccc(Oc5ccccc5)c4)Cc4cccc(Oc5ccccc5)c4)CC3)ccnc2c1
InChIInChI=1S/C45H48ClN5O2/c46-38-19-20-43-44(21-23-48-45(43)33-38)47-22-9-24-49-27-29-50(30-28-49)25-10-26-51(34-36-11-7-17-41(31-36)52-39-13-3-1-4-14-39)35-37-12-8-18-42(32-37)53-40-15-5-2-6-16-40/h1-8,11-21,23,31-33H,9-10,22,24-30,34-35H2,(H,47,48)
InChIKeyAOAAPUUOAQPXBG-UHFFFAOYSA-N
XLogP9.98
TPSA53.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.37
LogP ≤ 59.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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[(3-phenoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
The IUPAC name of N-[3-[4-[3-[bis[(3-phenoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine (CID 10963640) is N-[3-[4-[3-[bis[(3-phenoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine.
What is the SMILES notation for N-[3-[4-[3-[bis[(3-phenoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
The canonical SMILES for N-[3-[4-[3-[bis[(3-phenoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine is Clc1ccc2c(NCCCN3CCN(CCCN(Cc4cccc(Oc5ccccc5)c4)Cc4cccc(Oc5ccccc5)c4)CC3)ccnc2c1.
What is the InChIKey of N-[3-[4-[3-[bis[(3-phenoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
The InChIKey is AOAAPUUOAQPXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48ClN5O2/c46-38-19-20-43-44(21-23-48-45(43)33-38)47-22-9-24-49-27-29-50(30-28-49)25-10-26-51(34-36-11-7-17-41(31-36)52-39-13-3-1-4-14-39)35-37-12-8-18-42(32-37)53-40-15-5-2-6-16-40/h1-8,11-21,23,31-33H,9-10,22,24-30,34-35H2,(H,47,48).
What are the key properties of N-[3-[4-[3-[bis[(3-phenoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
N-[3-[4-[3-[bis[(3-phenoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine has a molecular weight of 726.37 g/mol, XLogP of 9.98, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-[bis[(3-phenoxyphenyl)methyl]amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine is sourced from PubChem (CID 10963640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).