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

C52H46N4O3 — CID 70159901

IUPAC6-[2-benzyl-3-[2-benzyl-3-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]phenyl]-N-[(4-methoxyphenyl)methyl]pyridin-3-amine
SMILESCOc1ccc(CNc2ccc(-c3cccc(Oc4cccc(-c5ccc(NCc6ccc(OC)cc6)cn5)c4Cc4ccccc4)c3Cc3ccccc3)nc2)cc1
InChIInChI=1S/C52H46N4O3/c1-57-43-25-19-39(20-26-43)33-53-41-23-29-49(55-35-41)45-15-9-17-51(47(45)31-37-11-5-3-6-12-37)59-52-18-10-16-46(48(52)32-38-13-7-4-8-14-38)50-30-24-42(36-56-50)54-34-40-21-27-44(58-2)28-22-40/h3-30,35-36,53-54H,31-34H2,1-2H3
InChIKeyWNLYXUQABUYPRP-UHFFFAOYSA-N
MW774.96 g/mol
LogP12.03
Rot. Bonds16

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

6-[2-benzyl-3-[2-benzyl-3-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]phenyl]-N-[(4-methoxyphenyl)methyl]pyridin-3-amine (PubChem CID 70159901) has the molecular formula C52H46N4O3 and a molecular weight of 774.96 g/mol. Its IUPAC name is 6-[2-benzyl-3-[2-benzyl-3-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]phenyl]-N-[(4-methoxyphenyl)methyl]pyridin-3-amine.

Molecular Properties

Compound Name6-[2-benzyl-3-[2-benzyl-3-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]phenyl]-N-[(4-methoxyphenyl)methyl]pyridin-3-amine
PubChem CID70159901
Molecular FormulaC52H46N4O3
Molecular Weight774.96 g/mol
Exact Mass774.36
IUPAC Name6-[2-benzyl-3-[2-benzyl-3-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]phenyl]-N-[(4-methoxyphenyl)methyl]pyridin-3-amine
SMILESCOc1ccc(CNc2ccc(-c3cccc(Oc4cccc(-c5ccc(NCc6ccc(OC)cc6)cn5)c4Cc4ccccc4)c3Cc3ccccc3)nc2)cc1
InChIInChI=1S/C52H46N4O3/c1-57-43-25-19-39(20-26-43)33-53-41-23-29-49(55-35-41)45-15-9-17-51(47(45)31-37-11-5-3-6-12-37)59-52-18-10-16-46(48(52)32-38-13-7-4-8-14-38)50-30-24-42(36-56-50)54-34-40-21-27-44(58-2)28-22-40/h3-30,35-36,53-54H,31-34H2,1-2H3
InChIKeyWNLYXUQABUYPRP-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 ≤ 500774.96
LogP ≤ 512.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-benzyl-3-[2-benzyl-3-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]phenyl]-N-[(4-methoxyphenyl)methyl]pyridin-3-amine?
The IUPAC name of 6-[2-benzyl-3-[2-benzyl-3-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]phenyl]-N-[(4-methoxyphenyl)methyl]pyridin-3-amine (CID 70159901) is 6-[2-benzyl-3-[2-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-3-[2-benzyl-3-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]phenyl]-N-[(4-methoxyphenyl)methyl]pyridin-3-amine?
The canonical SMILES for 6-[2-benzyl-3-[2-benzyl-3-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]phenyl]-N-[(4-methoxyphenyl)methyl]pyridin-3-amine is COc1ccc(CNc2ccc(-c3cccc(Oc4cccc(-c5ccc(NCc6ccc(OC)cc6)cn5)c4Cc4ccccc4)c3Cc3ccccc3)nc2)cc1.
What is the InChIKey of 6-[2-benzyl-3-[2-benzyl-3-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]phenyl]-N-[(4-methoxyphenyl)methyl]pyridin-3-amine?
The InChIKey is WNLYXUQABUYPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46N4O3/c1-57-43-25-19-39(20-26-43)33-53-41-23-29-49(55-35-41)45-15-9-17-51(47(45)31-37-11-5-3-6-12-37)59-52-18-10-16-46(48(52)32-38-13-7-4-8-14-38)50-30-24-42(36-56-50)54-34-40-21-27-44(58-2)28-22-40/h3-30,35-36,53-54H,31-34H2,1-2H3.
What are the key properties of 6-[2-benzyl-3-[2-benzyl-3-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]phenyl]-N-[(4-methoxyphenyl)methyl]pyridin-3-amine?
6-[2-benzyl-3-[2-benzyl-3-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]phenyl]-N-[(4-methoxyphenyl)methyl]pyridin-3-amine has a molecular weight of 774.96 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-3-[2-benzyl-3-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]phenoxy]phenyl]-N-[(4-methoxyphenyl)methyl]pyridin-3-amine is sourced from PubChem (CID 70159901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).