2-[[6-[6-[6-(diethylaminomethyl)-4-(4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-4-(4-methylphenyl)-2-pyridinyl]methyl-ethylamino]acetic acid

C39H43N5O2 — CID 58884397

IUPAC2-[[6-[6-[6-(diethylaminomethyl)-4-(4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-4-(4-methylphenyl)-2-pyridinyl]methyl-ethylamino]acetic acid
SMILESCCN(CC)Cc1cc(-c2ccc(C)cc2)cc(-c2cccc(-c3cc(-c4ccc(C)cc4)cc(CN(CC)CC(=O)O)n3)n2)n1
InChIInChI=1S/C39H43N5O2/c1-6-43(7-2)24-33-20-31(29-16-12-27(4)13-17-29)22-37(40-33)35-10-9-11-36(42-35)38-23-32(30-18-14-28(5)15-19-30)21-34(41-38)25-44(8-3)26-39(45)46/h9-23H,6-8,24-26H2,1-5H3,(H,45,46)
InChIKeyIQPMQFOZYZMFCP-UHFFFAOYSA-N
MW613.81 g/mol
LogP7.90
Rot. Bonds13

About 2-[[6-[6-[6-(diethylaminomethyl)-4-(4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-4-(4-methylphenyl)-2-pyridinyl]methyl-ethylamino]acetic acid

2-[[6-[6-[6-(diethylaminomethyl)-4-(4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-4-(4-methylphenyl)-2-pyridinyl]methyl-ethylamino]acetic acid (PubChem CID 58884397) has the molecular formula C39H43N5O2 and a molecular weight of 613.81 g/mol. Its IUPAC name is 2-[[6-[6-[6-(diethylaminomethyl)-4-(4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-4-(4-methylphenyl)-2-pyridinyl]methyl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[6-[6-[6-(diethylaminomethyl)-4-(4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-4-(4-methylphenyl)-2-pyridinyl]methyl-ethylamino]acetic acid
PubChem CID58884397
Molecular FormulaC39H43N5O2
Molecular Weight613.81 g/mol
Exact Mass613.34
IUPAC Name2-[[6-[6-[6-(diethylaminomethyl)-4-(4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-4-(4-methylphenyl)-2-pyridinyl]methyl-ethylamino]acetic acid
SMILESCCN(CC)Cc1cc(-c2ccc(C)cc2)cc(-c2cccc(-c3cc(-c4ccc(C)cc4)cc(CN(CC)CC(=O)O)n3)n2)n1
InChIInChI=1S/C39H43N5O2/c1-6-43(7-2)24-33-20-31(29-16-12-27(4)13-17-29)22-37(40-33)35-10-9-11-36(42-35)38-23-32(30-18-14-28(5)15-19-30)21-34(41-38)25-44(8-3)26-39(45)46/h9-23H,6-8,24-26H2,1-5H3,(H,45,46)
InChIKeyIQPMQFOZYZMFCP-UHFFFAOYSA-N
XLogP7.90
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.81
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[6-[6-[6-(diethylaminomethyl)-4-(4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-4-(4-methylphenyl)-2-pyridinyl]methyl-ethylamino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-ethylamino]acetic acid
CID 54257408
2-[[6-[4-[4-[2-(4-aminophenyl)ethyl]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid
CID 102352168
2-[[6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid
CID 14975255
2-[ethyl-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]amino]acetic acid
CID 61013216
2-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-(6-methyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-[2-[[6-[4-(4-methylphenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 20665024
4-(4-methylphenyl)-2,6-bis(6-methyl-2-pyridinyl)pyridine
CID 177498154
ethyl 6-[4-[4-[4-[2,6-bis(6-ethoxycarbonyl-2-pyridinyl)-4-pyridinyl]phenyl]phenyl]-6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate
CID 177391937
4-[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]benzoic acid
CID 54333176
2-[ethyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]acetic acid
CID 54900295
2-[ethyl-[(2-methoxy-5-methylphenyl)methyl]amino]acetic acid
CID 54900678
2-[ethyl(imidazo[1,2-a]pyridin-2-ylmethyl)amino]acetic acid
CID 54900006
methyl 2-[[6-[6-[6-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-2-pyridinyl]-4-[4-(6-hydroxyhex-1-ynyl)phenyl]-2-pyridinyl]-2-pyridinyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 22320068

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[6-[6-(diethylaminomethyl)-4-(4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-4-(4-methylphenyl)-2-pyridinyl]methyl-ethylamino]acetic acid?
The IUPAC name of 2-[[6-[6-[6-(diethylaminomethyl)-4-(4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-4-(4-methylphenyl)-2-pyridinyl]methyl-ethylamino]acetic acid (CID 58884397) is 2-[[6-[6-[6-(diethylaminomethyl)-4-(4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-4-(4-methylphenyl)-2-pyridinyl]methyl-ethylamino]acetic acid.
What is the SMILES notation for 2-[[6-[6-[6-(diethylaminomethyl)-4-(4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-4-(4-methylphenyl)-2-pyridinyl]methyl-ethylamino]acetic acid?
The canonical SMILES for 2-[[6-[6-[6-(diethylaminomethyl)-4-(4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-4-(4-methylphenyl)-2-pyridinyl]methyl-ethylamino]acetic acid is CCN(CC)Cc1cc(-c2ccc(C)cc2)cc(-c2cccc(-c3cc(-c4ccc(C)cc4)cc(CN(CC)CC(=O)O)n3)n2)n1.
What is the InChIKey of 2-[[6-[6-[6-(diethylaminomethyl)-4-(4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-4-(4-methylphenyl)-2-pyridinyl]methyl-ethylamino]acetic acid?
The InChIKey is IQPMQFOZYZMFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N5O2/c1-6-43(7-2)24-33-20-31(29-16-12-27(4)13-17-29)22-37(40-33)35-10-9-11-36(42-35)38-23-32(30-18-14-28(5)15-19-30)21-34(41-38)25-44(8-3)26-39(45)46/h9-23H,6-8,24-26H2,1-5H3,(H,45,46).
What are the key properties of 2-[[6-[6-[6-(diethylaminomethyl)-4-(4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-4-(4-methylphenyl)-2-pyridinyl]methyl-ethylamino]acetic acid?
2-[[6-[6-[6-(diethylaminomethyl)-4-(4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-4-(4-methylphenyl)-2-pyridinyl]methyl-ethylamino]acetic acid has a molecular weight of 613.81 g/mol, XLogP of 7.90, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[6-[6-(diethylaminomethyl)-4-(4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-4-(4-methylphenyl)-2-pyridinyl]methyl-ethylamino]acetic acid is sourced from PubChem (CID 58884397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).