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

C46H48Cl2N8O2 — CID 170697082

IUPACN-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-pyridin-4-ylpiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-pyridin-4-ylpiperidin-4-amine
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCN(c6ccncc6)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CCN(c2ccncc2)CC1
InChIInChI=1S/C46H48Cl2N8O2/c1-57-42-28-31(6-7-32(42)29-52-34-15-24-55(25-16-34)36-10-19-49-20-11-36)45-44(48)39(14-23-51-45)38-4-3-5-40(43(38)47)41-9-8-33(46(54-41)58-2)30-53-35-17-26-56(27-18-35)37-12-21-50-22-13-37/h3-14,19-23,28,34-35,52-53H,15-18,24-27,29-30H2,1-2H3
InChIKeyFKDVLSIAAISECM-UHFFFAOYSA-N
MW815.85 g/mol
LogP9.11
Rot. Bonds13

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

N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-pyridin-4-ylpiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-pyridin-4-ylpiperidin-4-amine (PubChem CID 170697082) has the molecular formula C46H48Cl2N8O2 and a molecular weight of 815.85 g/mol. Its IUPAC name is N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-pyridin-4-ylpiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-pyridin-4-ylpiperidin-4-amine.

Molecular Properties

Compound NameN-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-pyridin-4-ylpiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-pyridin-4-ylpiperidin-4-amine
PubChem CID170697082
Molecular FormulaC46H48Cl2N8O2
Molecular Weight815.85 g/mol
Exact Mass814.33
IUPAC NameN-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-pyridin-4-ylpiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-pyridin-4-ylpiperidin-4-amine
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCN(c6ccncc6)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CCN(c2ccncc2)CC1
InChIInChI=1S/C46H48Cl2N8O2/c1-57-42-28-31(6-7-32(42)29-52-34-15-24-55(25-16-34)36-10-19-49-20-11-36)45-44(48)39(14-23-51-45)38-4-3-5-40(43(38)47)41-9-8-33(46(54-41)58-2)30-53-35-17-26-56(27-18-35)37-12-21-50-22-13-37/h3-14,19-23,28,34-35,52-53H,15-18,24-27,29-30H2,1-2H3
InChIKeyFKDVLSIAAISECM-UHFFFAOYSA-N
XLogP9.11
TPSA100.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.85
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-pyridin-4-ylpiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-pyridin-4-ylpiperidin-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-pyridin-4-ylpiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-pyridin-4-ylpiperidin-4-amine?
The IUPAC name of N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-pyridin-4-ylpiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-pyridin-4-ylpiperidin-4-amine (CID 170697082) is N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-pyridin-4-ylpiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-pyridin-4-ylpiperidin-4-amine.
What is the SMILES notation for N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-pyridin-4-ylpiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-pyridin-4-ylpiperidin-4-amine?
The canonical SMILES for N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-pyridin-4-ylpiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-pyridin-4-ylpiperidin-4-amine is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC5CCN(c6ccncc6)CC5)c(OC)n4)c3Cl)c2Cl)ccc1CNC1CCN(c2ccncc2)CC1.
What is the InChIKey of N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-pyridin-4-ylpiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-pyridin-4-ylpiperidin-4-amine?
The InChIKey is FKDVLSIAAISECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48Cl2N8O2/c1-57-42-28-31(6-7-32(42)29-52-34-15-24-55(25-16-34)36-10-19-49-20-11-36)45-44(48)39(14-23-51-45)38-4-3-5-40(43(38)47)41-9-8-33(46(54-41)58-2)30-53-35-17-26-56(27-18-35)37-12-21-50-22-13-37/h3-14,19-23,28,34-35,52-53H,15-18,24-27,29-30H2,1-2H3.
What are the key properties of N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-pyridin-4-ylpiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-pyridin-4-ylpiperidin-4-amine?
N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-pyridin-4-ylpiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-pyridin-4-ylpiperidin-4-amine has a molecular weight of 815.85 g/mol, XLogP of 9.11, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(1-pyridin-4-ylpiperidin-4-yl)amino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-pyridin-4-ylpiperidin-4-amine is sourced from PubChem (CID 170697082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).