N-(3,5-dimethoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine

C44H51N3O8 — CID 12043139

IUPACN-(3,5-dimethoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
SMILESCOc1cc(OC)cc(N(Cc2ccccc2-c2cc(OC)c(OC)c(OC)c2)C2CCN(Cc3ccnc(-c4cc(OC)c(OC)c(OC)c4)c3)CC2)c1
InChIInChI=1S/C44H51N3O8/c1-48-35-24-34(25-36(26-35)49-2)47(28-30-11-9-10-12-37(30)31-20-39(50-3)43(54-7)40(21-31)51-4)33-14-17-46(18-15-33)27-29-13-16-45-38(19-29)32-22-41(52-5)44(55-8)42(23-32)53-6/h9-13,16,19-26,33H,14-15,17-18,27-28H2,1-8H3
InChIKeyUSTVITMOGGXJCC-UHFFFAOYSA-N
MW749.90 g/mol
LogP8.16
Rot. Bonds16

About N-(3,5-dimethoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine

N-(3,5-dimethoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine (PubChem CID 12043139) has the molecular formula C44H51N3O8 and a molecular weight of 749.90 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
PubChem CID12043139
Molecular FormulaC44H51N3O8
Molecular Weight749.90 g/mol
Exact Mass749.37
IUPAC NameN-(3,5-dimethoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
SMILESCOc1cc(OC)cc(N(Cc2ccccc2-c2cc(OC)c(OC)c(OC)c2)C2CCN(Cc3ccnc(-c4cc(OC)c(OC)c(OC)c4)c3)CC2)c1
InChIInChI=1S/C44H51N3O8/c1-48-35-24-34(25-36(26-35)49-2)47(28-30-11-9-10-12-37(30)31-20-39(50-3)43(54-7)40(21-31)51-4)33-14-17-46(18-15-33)27-29-13-16-45-38(19-29)32-22-41(52-5)44(55-8)42(23-32)53-6/h9-13,16,19-26,33H,14-15,17-18,27-28H2,1-8H3
InChIKeyUSTVITMOGGXJCC-UHFFFAOYSA-N
XLogP8.16
TPSA93.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.90
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The IUPAC name of N-(3,5-dimethoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine (CID 12043139) is N-(3,5-dimethoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine is COc1cc(OC)cc(N(Cc2ccccc2-c2cc(OC)c(OC)c(OC)c2)C2CCN(Cc3ccnc(-c4cc(OC)c(OC)c(OC)c4)c3)CC2)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The InChIKey is USTVITMOGGXJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51N3O8/c1-48-35-24-34(25-36(26-35)49-2)47(28-30-11-9-10-12-37(30)31-20-39(50-3)43(54-7)40(21-31)51-4)33-14-17-46(18-15-33)27-29-13-16-45-38(19-29)32-22-41(52-5)44(55-8)42(23-32)53-6/h9-13,16,19-26,33H,14-15,17-18,27-28H2,1-8H3.
What are the key properties of N-(3,5-dimethoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
N-(3,5-dimethoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 749.90 g/mol, XLogP of 8.16, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 12043139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).