6-[2-benzyl-5-[4-benzyl-3-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]phenyl]-N-[(4-methoxyphenyl)methyl]pyridin-3-amine

C52H46N4O3 — CID 57450086

IUPAC6-[2-benzyl-5-[4-benzyl-3-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]phenyl]-N-[(4-methoxyphenyl)methyl]pyridin-3-amine
SMILESCOc1ccc(CNc2ccc(-c3cc(Oc4ccc(Cc5ccccc5)c(-c5ccc(NCc6ccc(OC)cc6)cn5)c4)ccc3Cc3ccccc3)nc2)cc1
InChIInChI=1S/C52H46N4O3/c1-57-45-21-13-39(14-22-45)33-53-43-19-27-51(55-35-43)49-31-47(25-17-41(49)29-37-9-5-3-6-10-37)59-48-26-18-42(30-38-11-7-4-8-12-38)50(32-48)52-28-20-44(36-56-52)54-34-40-15-23-46(58-2)24-16-40/h3-28,31-32,35-36,53-54H,29-30,33-34H2,1-2H3
InChIKeyCZKXIYWPKDLJPI-UHFFFAOYSA-N
MW774.97 g/mol
LogP12.03
Rot. Bonds16

About 6-[2-benzyl-5-[4-benzyl-3-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]phenyl]-N-[(4-methoxyphenyl)methyl]pyridin-3-amine

6-[2-benzyl-5-[4-benzyl-3-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]phenyl]-N-[(4-methoxyphenyl)methyl]pyridin-3-amine (PubChem CID 57450086) has the molecular formula C52H46N4O3 and a molecular weight of 774.97 g/mol. Its IUPAC name is 6-[2-benzyl-5-[4-benzyl-3-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]phenyl]-N-[(4-methoxyphenyl)methyl]pyridin-3-amine.

Molecular Properties

Compound Name6-[2-benzyl-5-[4-benzyl-3-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]phenyl]-N-[(4-methoxyphenyl)methyl]pyridin-3-amine
PubChem CID57450086
Molecular FormulaC52H46N4O3
Molecular Weight774.97 g/mol
Exact Mass774.36
IUPAC Name6-[2-benzyl-5-[4-benzyl-3-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]phenyl]-N-[(4-methoxyphenyl)methyl]pyridin-3-amine
SMILESCOc1ccc(CNc2ccc(-c3cc(Oc4ccc(Cc5ccccc5)c(-c5ccc(NCc6ccc(OC)cc6)cn5)c4)ccc3Cc3ccccc3)nc2)cc1
InChIInChI=1S/C52H46N4O3/c1-57-45-21-13-39(14-22-45)33-53-43-19-27-51(55-35-43)49-31-47(25-17-41(49)29-37-9-5-3-6-10-37)59-48-26-18-42(30-38-11-7-4-8-12-38)50(32-48)52-28-20-44(36-56-52)54-34-40-15-23-46(58-2)24-16-40/h3-28,31-32,35-36,53-54H,29-30,33-34H2,1-2H3
InChIKeyCZKXIYWPKDLJPI-UHFFFAOYSA-N
XLogP12.03
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.97
LogP ≤ 512.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[2-benzyl-5-[4-benzyl-3-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]phenyl]-N-[(4-methoxyphenyl)methyl]pyridin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-benzyl-5-[4-benzyl-3-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]phenyl]-N-[(4-methoxyphenyl)methyl]pyridin-3-amine?
The IUPAC name of 6-[2-benzyl-5-[4-benzyl-3-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]phenyl]-N-[(4-methoxyphenyl)methyl]pyridin-3-amine (CID 57450086) is 6-[2-benzyl-5-[4-benzyl-3-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]phenyl]-N-[(4-methoxyphenyl)methyl]pyridin-3-amine.
What is the SMILES notation for 6-[2-benzyl-5-[4-benzyl-3-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]phenyl]-N-[(4-methoxyphenyl)methyl]pyridin-3-amine?
The canonical SMILES for 6-[2-benzyl-5-[4-benzyl-3-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]phenyl]-N-[(4-methoxyphenyl)methyl]pyridin-3-amine is COc1ccc(CNc2ccc(-c3cc(Oc4ccc(Cc5ccccc5)c(-c5ccc(NCc6ccc(OC)cc6)cn5)c4)ccc3Cc3ccccc3)nc2)cc1.
What is the InChIKey of 6-[2-benzyl-5-[4-benzyl-3-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]phenyl]-N-[(4-methoxyphenyl)methyl]pyridin-3-amine?
The InChIKey is CZKXIYWPKDLJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46N4O3/c1-57-45-21-13-39(14-22-45)33-53-43-19-27-51(55-35-43)49-31-47(25-17-41(49)29-37-9-5-3-6-10-37)59-48-26-18-42(30-38-11-7-4-8-12-38)50(32-48)52-28-20-44(36-56-52)54-34-40-15-23-46(58-2)24-16-40/h3-28,31-32,35-36,53-54H,29-30,33-34H2,1-2H3.
What are the key properties of 6-[2-benzyl-5-[4-benzyl-3-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]phenyl]-N-[(4-methoxyphenyl)methyl]pyridin-3-amine?
6-[2-benzyl-5-[4-benzyl-3-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]phenyl]-N-[(4-methoxyphenyl)methyl]pyridin-3-amine has a molecular weight of 774.97 g/mol, XLogP of 12.03, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-benzyl-5-[4-benzyl-3-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]phenyl]-N-[(4-methoxyphenyl)methyl]pyridin-3-amine is sourced from PubChem (CID 57450086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).