N-(4-bromophenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride

C41H48BrCl3N4O6 — CID 18174323

IUPACN-(4-bromophenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride
SMILESCOc1cc(-c2cncc(CN(c3ccc(Br)cc3)C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)c2)cc(OC)c1OC.Cl.Cl.Cl
InChIInChI=1S/C41H45BrN4O6.3ClH/c1-47-36-19-29(20-37(48-2)40(36)51-5)31-17-28(23-43-24-31)26-46(33-9-7-32(42)8-10-33)34-12-15-45(16-13-34)25-27-11-14-44-35(18-27)30-21-38(49-3)41(52-6)39(22-30)50-4;;;/h7-11,14,17-24,34H,12-13,15-16,25-26H2,1-6H3;3*1H
InChIKeyLZVZERNDODTMAJ-UHFFFAOYSA-N
MW879.12 g/mol
LogP9.56
Rot. Bonds14

About N-(4-bromophenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride

N-(4-bromophenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride (PubChem CID 18174323) has the molecular formula C41H48BrCl3N4O6 and a molecular weight of 879.12 g/mol. Its IUPAC name is N-(4-bromophenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride.

Molecular Properties

Compound NameN-(4-bromophenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride
PubChem CID18174323
Molecular FormulaC41H48BrCl3N4O6
Molecular Weight879.12 g/mol
Exact Mass876.18
IUPAC NameN-(4-bromophenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride
SMILESCOc1cc(-c2cncc(CN(c3ccc(Br)cc3)C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)c2)cc(OC)c1OC.Cl.Cl.Cl
InChIInChI=1S/C41H45BrN4O6.3ClH/c1-47-36-19-29(20-37(48-2)40(36)51-5)31-17-28(23-43-24-31)26-46(33-9-7-32(42)8-10-33)34-12-15-45(16-13-34)25-27-11-14-44-35(18-27)30-21-38(49-3)41(52-6)39(22-30)50-4;;;/h7-11,14,17-24,34H,12-13,15-16,25-26H2,1-6H3;3*1H
InChIKeyLZVZERNDODTMAJ-UHFFFAOYSA-N
XLogP9.56
TPSA87.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.12
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze N-(4-bromophenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride?
The IUPAC name of N-(4-bromophenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride (CID 18174323) is N-(4-bromophenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride.
What is the SMILES notation for N-(4-bromophenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride?
The canonical SMILES for N-(4-bromophenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride is COc1cc(-c2cncc(CN(c3ccc(Br)cc3)C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)c2)cc(OC)c1OC.Cl.Cl.Cl.
What is the InChIKey of N-(4-bromophenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride?
The InChIKey is LZVZERNDODTMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45BrN4O6.3ClH/c1-47-36-19-29(20-37(48-2)40(36)51-5)31-17-28(23-43-24-31)26-46(33-9-7-32(42)8-10-33)34-12-15-45(16-13-34)25-27-11-14-44-35(18-27)30-21-38(49-3)41(52-6)39(22-30)50-4;;;/h7-11,14,17-24,34H,12-13,15-16,25-26H2,1-6H3;3*1H.
What are the key properties of N-(4-bromophenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride?
N-(4-bromophenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride has a molecular weight of 879.12 g/mol, XLogP of 9.56, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride is sourced from PubChem (CID 18174323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).