4-[(4R)-4-[3-(2-cyanophenoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridine-2-carboxamide

C40H36N4O6 — CID 70966667

IUPAC4-[(4R)-4-[3-(2-cyanophenoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridine-2-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)C(=O)c2cc(N3C[C@@H](c4ccc(OC)c(Oc5ccccc5C#N)c4)CC3=O)ccn2)cc1
InChIInChI=1S/C40H36N4O6/c1-47-33-13-8-27(9-14-33)24-43(25-28-10-15-34(48-2)16-11-28)40(46)35-22-32(18-19-42-35)44-26-31(21-39(44)45)29-12-17-37(49-3)38(20-29)50-36-7-5-4-6-30(36)23-41/h4-20,22,31H,21,24-26H2,1-3H3/t31-/m0/s1
InChIKeyBPQVSTZZHCSXTN-HKBQPEDESA-N
MW668.75 g/mol
LogP7.13
Rot. Bonds12

About 4-[(4R)-4-[3-(2-cyanophenoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridine-2-carboxamide

4-[(4R)-4-[3-(2-cyanophenoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridine-2-carboxamide (PubChem CID 70966667) has the molecular formula C40H36N4O6 and a molecular weight of 668.75 g/mol. Its IUPAC name is 4-[(4R)-4-[3-(2-cyanophenoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[(4R)-4-[3-(2-cyanophenoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridine-2-carboxamide
PubChem CID70966667
Molecular FormulaC40H36N4O6
Molecular Weight668.75 g/mol
Exact Mass668.26
IUPAC Name4-[(4R)-4-[3-(2-cyanophenoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridine-2-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)C(=O)c2cc(N3C[C@@H](c4ccc(OC)c(Oc5ccccc5C#N)c4)CC3=O)ccn2)cc1
InChIInChI=1S/C40H36N4O6/c1-47-33-13-8-27(9-14-33)24-43(25-28-10-15-34(48-2)16-11-28)40(46)35-22-32(18-19-42-35)44-26-31(21-39(44)45)29-12-17-37(49-3)38(20-29)50-36-7-5-4-6-30(36)23-41/h4-20,22,31H,21,24-26H2,1-3H3/t31-/m0/s1
InChIKeyBPQVSTZZHCSXTN-HKBQPEDESA-N
XLogP7.13
TPSA114.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.75
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-4-[3-(2-cyanophenoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridine-2-carboxamide?
The IUPAC name of 4-[(4R)-4-[3-(2-cyanophenoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridine-2-carboxamide (CID 70966667) is 4-[(4R)-4-[3-(2-cyanophenoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[(4R)-4-[3-(2-cyanophenoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[(4R)-4-[3-(2-cyanophenoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridine-2-carboxamide is COc1ccc(CN(Cc2ccc(OC)cc2)C(=O)c2cc(N3C[C@@H](c4ccc(OC)c(Oc5ccccc5C#N)c4)CC3=O)ccn2)cc1.
What is the InChIKey of 4-[(4R)-4-[3-(2-cyanophenoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridine-2-carboxamide?
The InChIKey is BPQVSTZZHCSXTN-HKBQPEDESA-N. The full InChI is InChI=1S/C40H36N4O6/c1-47-33-13-8-27(9-14-33)24-43(25-28-10-15-34(48-2)16-11-28)40(46)35-22-32(18-19-42-35)44-26-31(21-39(44)45)29-12-17-37(49-3)38(20-29)50-36-7-5-4-6-30(36)23-41/h4-20,22,31H,21,24-26H2,1-3H3/t31-/m0/s1.
What are the key properties of 4-[(4R)-4-[3-(2-cyanophenoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridine-2-carboxamide?
4-[(4R)-4-[3-(2-cyanophenoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridine-2-carboxamide has a molecular weight of 668.75 g/mol, XLogP of 7.13, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-4-[3-(2-cyanophenoxy)-4-methoxyphenyl]-2-oxopyrrolidin-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 70966667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).