N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-phenylpiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-phenylpiperidin-4-amine

C48H50Cl2N6O2 — CID 170697487

IUPACN-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-phenylpiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-phenylpiperidin-4-amine
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCN(c6ccccc6)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CCN(c2ccccc2)CC1
InChIInChI=1S/C48H50Cl2N6O2/c1-57-44-30-33(16-17-34(44)31-52-36-21-26-55(27-22-36)38-10-5-3-6-11-38)47-46(50)41(20-25-51-47)40-14-9-15-42(45(40)49)43-19-18-35(48(54-43)58-2)32-53-37-23-28-56(29-24-37)39-12-7-4-8-13-39/h3-20,25,30,36-37,52-53H,21-24,26-29,31-32H2,1-2H3
InChIKeyYLCQWEMFOSUEAT-UHFFFAOYSA-N
MW813.87 g/mol
LogP10.32
Rot. Bonds13

About N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-phenylpiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-phenylpiperidin-4-amine

N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-phenylpiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-phenylpiperidin-4-amine (PubChem CID 170697487) has the molecular formula C48H50Cl2N6O2 and a molecular weight of 813.87 g/mol. Its IUPAC name is N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-phenylpiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-phenylpiperidin-4-amine.

Molecular Properties

Compound NameN-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-phenylpiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-phenylpiperidin-4-amine
PubChem CID170697487
Molecular FormulaC48H50Cl2N6O2
Molecular Weight813.87 g/mol
Exact Mass812.34
IUPAC NameN-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-phenylpiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-phenylpiperidin-4-amine
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCN(c6ccccc6)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CCN(c2ccccc2)CC1
InChIInChI=1S/C48H50Cl2N6O2/c1-57-44-30-33(16-17-34(44)31-52-36-21-26-55(27-22-36)38-10-5-3-6-11-38)47-46(50)41(20-25-51-47)40-14-9-15-42(45(40)49)43-19-18-35(48(54-43)58-2)32-53-37-23-28-56(29-24-37)39-12-7-4-8-13-39/h3-20,25,30,36-37,52-53H,21-24,26-29,31-32H2,1-2H3
InChIKeyYLCQWEMFOSUEAT-UHFFFAOYSA-N
XLogP10.32
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.87
LogP ≤ 510.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-phenylpiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-phenylpiperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-phenylpiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-phenylpiperidin-4-amine?
The IUPAC name of N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-phenylpiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-phenylpiperidin-4-amine (CID 170697487) is N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-phenylpiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-phenylpiperidin-4-amine.
What is the SMILES notation for N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-phenylpiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-phenylpiperidin-4-amine?
The canonical SMILES for N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-phenylpiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-phenylpiperidin-4-amine is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCN(c6ccccc6)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CCN(c2ccccc2)CC1.
What is the InChIKey of N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-phenylpiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-phenylpiperidin-4-amine?
The InChIKey is YLCQWEMFOSUEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50Cl2N6O2/c1-57-44-30-33(16-17-34(44)31-52-36-21-26-55(27-22-36)38-10-5-3-6-11-38)47-46(50)41(20-25-51-47)40-14-9-15-42(45(40)49)43-19-18-35(48(54-43)58-2)32-53-37-23-28-56(29-24-37)39-12-7-4-8-13-39/h3-20,25,30,36-37,52-53H,21-24,26-29,31-32H2,1-2H3.
What are the key properties of N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-phenylpiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-phenylpiperidin-4-amine?
N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-phenylpiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-phenylpiperidin-4-amine has a molecular weight of 813.87 g/mol, XLogP of 10.32, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-phenylpiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-phenylpiperidin-4-amine is sourced from PubChem (CID 170697487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).