7-chloro-N-[[3-[2-[3-[[(7-chloroquinolin-4-yl)amino]-[4-(piperazin-1-ylmethyl)phenyl]methyl]phenoxy]ethoxy]phenyl]-[4-(piperazin-1-ylmethyl)phenyl]methyl]quinolin-4-amine

C56H56Cl2N8O2 — CID 162652635

IUPAC7-chloro-N-[[3-[2-[3-[[(7-chloroquinolin-4-yl)amino]-[4-(piperazin-1-ylmethyl)phenyl]methyl]phenoxy]ethoxy]phenyl]-[4-(piperazin-1-ylmethyl)phenyl]methyl]quinolin-4-amine
SMILESClc1ccc2c(NC(c3ccc(CN4CCNCC4)cc3)c3cccc(OCCOc4cccc(C(Nc5ccnc6cc(Cl)ccc56)c5ccc(CN6CCNCC6)cc5)c4)c3)ccnc2c1
InChIInChI=1S/C56H56Cl2N8O2/c57-45-15-17-49-51(19-21-61-53(49)35-45)63-55(41-11-7-39(8-12-41)37-65-27-23-59-24-28-65)43-3-1-5-47(33-43)67-31-32-68-48-6-2-4-44(34-48)56(64-52-20-22-62-54-36-46(58)16-18-50(52)54)42-13-9-40(10-14-42)38-66-29-25-60-26-30-66/h1-22,33-36,55-56,59-60H,23-32,37-38H2,(H,61,63)(H,62,64)
InChIKeyBIHNVAARUAABID-UHFFFAOYSA-N
MW944.02 g/mol
LogP10.76
Rot. Bonds17

About 7-chloro-N-[[3-[2-[3-[[(7-chloroquinolin-4-yl)amino]-[4-(piperazin-1-ylmethyl)phenyl]methyl]phenoxy]ethoxy]phenyl]-[4-(piperazin-1-ylmethyl)phenyl]methyl]quinolin-4-amine

7-chloro-N-[[3-[2-[3-[[(7-chloroquinolin-4-yl)amino]-[4-(piperazin-1-ylmethyl)phenyl]methyl]phenoxy]ethoxy]phenyl]-[4-(piperazin-1-ylmethyl)phenyl]methyl]quinolin-4-amine (PubChem CID 162652635) has the molecular formula C56H56Cl2N8O2 and a molecular weight of 944.02 g/mol. Its IUPAC name is 7-chloro-N-[[3-[2-[3-[[(7-chloroquinolin-4-yl)amino]-[4-(piperazin-1-ylmethyl)phenyl]methyl]phenoxy]ethoxy]phenyl]-[4-(piperazin-1-ylmethyl)phenyl]methyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[[3-[2-[3-[[(7-chloroquinolin-4-yl)amino]-[4-(piperazin-1-ylmethyl)phenyl]methyl]phenoxy]ethoxy]phenyl]-[4-(piperazin-1-ylmethyl)phenyl]methyl]quinolin-4-amine
PubChem CID162652635
Molecular FormulaC56H56Cl2N8O2
Molecular Weight944.02 g/mol
Exact Mass942.39
IUPAC Name7-chloro-N-[[3-[2-[3-[[(7-chloroquinolin-4-yl)amino]-[4-(piperazin-1-ylmethyl)phenyl]methyl]phenoxy]ethoxy]phenyl]-[4-(piperazin-1-ylmethyl)phenyl]methyl]quinolin-4-amine
SMILESClc1ccc2c(NC(c3ccc(CN4CCNCC4)cc3)c3cccc(OCCOc4cccc(C(Nc5ccnc6cc(Cl)ccc56)c5ccc(CN6CCNCC6)cc5)c4)c3)ccnc2c1
InChIInChI=1S/C56H56Cl2N8O2/c57-45-15-17-49-51(19-21-61-53(49)35-45)63-55(41-11-7-39(8-12-41)37-65-27-23-59-24-28-65)43-3-1-5-47(33-43)67-31-32-68-48-6-2-4-44(34-48)56(64-52-20-22-62-54-36-46(58)16-18-50(52)54)42-13-9-40(10-14-42)38-66-29-25-60-26-30-66/h1-22,33-36,55-56,59-60H,23-32,37-38H2,(H,61,63)(H,62,64)
InChIKeyBIHNVAARUAABID-UHFFFAOYSA-N
XLogP10.76
TPSA98.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.02
LogP ≤ 510.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-chloro-N-[[3-[2-[3-[[(7-chloroquinolin-4-yl)amino]-[4-(piperazin-1-ylmethyl)phenyl]methyl]phenoxy]ethoxy]phenyl]-[4-(piperazin-1-ylmethyl)phenyl]methyl]quinolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[[3-[2-[3-[[(7-chloroquinolin-4-yl)amino]-[4-(piperazin-1-ylmethyl)phenyl]methyl]phenoxy]ethoxy]phenyl]-[4-(piperazin-1-ylmethyl)phenyl]methyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[[3-[2-[3-[[(7-chloroquinolin-4-yl)amino]-[4-(piperazin-1-ylmethyl)phenyl]methyl]phenoxy]ethoxy]phenyl]-[4-(piperazin-1-ylmethyl)phenyl]methyl]quinolin-4-amine (CID 162652635) is 7-chloro-N-[[3-[2-[3-[[(7-chloroquinolin-4-yl)amino]-[4-(piperazin-1-ylmethyl)phenyl]methyl]phenoxy]ethoxy]phenyl]-[4-(piperazin-1-ylmethyl)phenyl]methyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[[3-[2-[3-[[(7-chloroquinolin-4-yl)amino]-[4-(piperazin-1-ylmethyl)phenyl]methyl]phenoxy]ethoxy]phenyl]-[4-(piperazin-1-ylmethyl)phenyl]methyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[[3-[2-[3-[[(7-chloroquinolin-4-yl)amino]-[4-(piperazin-1-ylmethyl)phenyl]methyl]phenoxy]ethoxy]phenyl]-[4-(piperazin-1-ylmethyl)phenyl]methyl]quinolin-4-amine is Clc1ccc2c(NC(c3ccc(CN4CCNCC4)cc3)c3cccc(OCCOc4cccc(C(Nc5ccnc6cc(Cl)ccc56)c5ccc(CN6CCNCC6)cc5)c4)c3)ccnc2c1.
What is the InChIKey of 7-chloro-N-[[3-[2-[3-[[(7-chloroquinolin-4-yl)amino]-[4-(piperazin-1-ylmethyl)phenyl]methyl]phenoxy]ethoxy]phenyl]-[4-(piperazin-1-ylmethyl)phenyl]methyl]quinolin-4-amine?
The InChIKey is BIHNVAARUAABID-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H56Cl2N8O2/c57-45-15-17-49-51(19-21-61-53(49)35-45)63-55(41-11-7-39(8-12-41)37-65-27-23-59-24-28-65)43-3-1-5-47(33-43)67-31-32-68-48-6-2-4-44(34-48)56(64-52-20-22-62-54-36-46(58)16-18-50(52)54)42-13-9-40(10-14-42)38-66-29-25-60-26-30-66/h1-22,33-36,55-56,59-60H,23-32,37-38H2,(H,61,63)(H,62,64).
What are the key properties of 7-chloro-N-[[3-[2-[3-[[(7-chloroquinolin-4-yl)amino]-[4-(piperazin-1-ylmethyl)phenyl]methyl]phenoxy]ethoxy]phenyl]-[4-(piperazin-1-ylmethyl)phenyl]methyl]quinolin-4-amine?
7-chloro-N-[[3-[2-[3-[[(7-chloroquinolin-4-yl)amino]-[4-(piperazin-1-ylmethyl)phenyl]methyl]phenoxy]ethoxy]phenyl]-[4-(piperazin-1-ylmethyl)phenyl]methyl]quinolin-4-amine has a molecular weight of 944.02 g/mol, XLogP of 10.76, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[[3-[2-[3-[[(7-chloroquinolin-4-yl)amino]-[4-(piperazin-1-ylmethyl)phenyl]methyl]phenoxy]ethoxy]phenyl]-[4-(piperazin-1-ylmethyl)phenyl]methyl]quinolin-4-amine is sourced from PubChem (CID 162652635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).