5-[[2-[[2,3-dihydroxypropyl(methyl)amino]methyl]-5-[[3-[3-[3-[2,3-dihydroxypropyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-4-methylphenoxy]methyl]pyridine-3-carbonitrile

C41H52N4O7 — CID 163449412

IUPAC5-[[2-[[2,3-dihydroxypropyl(methyl)amino]methyl]-5-[[3-[3-[3-[2,3-dihydroxypropyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-4-methylphenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1cc(CN(C)CC(O)CO)c(OCc2cncc(C#N)c2)cc1OCc1cccc(-c2cccc(OCCCN(C)CC(O)CO)c2C)c1C
InChIInChI=1S/C41H52N4O7/c1-28-15-34(21-45(5)23-36(49)25-47)41(51-26-32-16-31(18-42)19-43-20-32)17-40(28)52-27-33-9-6-10-37(29(33)2)38-11-7-12-39(30(38)3)50-14-8-13-44(4)22-35(48)24-46/h6-7,9-12,15-17,19-20,35-36,46-49H,8,13-14,21-27H2,1-5H3
InChIKeyBFIDRFCVRAXUAU-UHFFFAOYSA-N
MW712.89 g/mol
LogP4.54
Rot. Bonds20

About 5-[[2-[[2,3-dihydroxypropyl(methyl)amino]methyl]-5-[[3-[3-[3-[2,3-dihydroxypropyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-4-methylphenoxy]methyl]pyridine-3-carbonitrile

5-[[2-[[2,3-dihydroxypropyl(methyl)amino]methyl]-5-[[3-[3-[3-[2,3-dihydroxypropyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-4-methylphenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 163449412) has the molecular formula C41H52N4O7 and a molecular weight of 712.89 g/mol. Its IUPAC name is 5-[[2-[[2,3-dihydroxypropyl(methyl)amino]methyl]-5-[[3-[3-[3-[2,3-dihydroxypropyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-4-methylphenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[2-[[2,3-dihydroxypropyl(methyl)amino]methyl]-5-[[3-[3-[3-[2,3-dihydroxypropyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-4-methylphenoxy]methyl]pyridine-3-carbonitrile
PubChem CID163449412
Molecular FormulaC41H52N4O7
Molecular Weight712.89 g/mol
Exact Mass712.38
IUPAC Name5-[[2-[[2,3-dihydroxypropyl(methyl)amino]methyl]-5-[[3-[3-[3-[2,3-dihydroxypropyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-4-methylphenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1cc(CN(C)CC(O)CO)c(OCc2cncc(C#N)c2)cc1OCc1cccc(-c2cccc(OCCCN(C)CC(O)CO)c2C)c1C
InChIInChI=1S/C41H52N4O7/c1-28-15-34(21-45(5)23-36(49)25-47)41(51-26-32-16-31(18-42)19-43-20-32)17-40(28)52-27-33-9-6-10-37(29(33)2)38-11-7-12-39(30(38)3)50-14-8-13-44(4)22-35(48)24-46/h6-7,9-12,15-17,19-20,35-36,46-49H,8,13-14,21-27H2,1-5H3
InChIKeyBFIDRFCVRAXUAU-UHFFFAOYSA-N
XLogP4.54
TPSA151.77 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.89
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[[5-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[2-hydroxyethyl(3-methoxypropyl)amino]methyl]-4-methylphenoxy]methyl]pyridine-3-carbonitrile
CID 129049854
5-[[5-[[3-[3-(3-bromopropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-4-chloro-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile
CID 129019894
5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 129020338
5-[[4-chloro-5-[[3-[2-chloro-3-[3-(2,3-dihydroxypropylamino)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(2,3-dihydroxypropylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 129020657
5-[[4-chloro-5-[[3-[3-[3-[2-hydroxyethyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 129046346
5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[methyl-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 155375230
5-[[4-bromo-5-[[3-[3-[[2-bromo-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(4R)-4,5-dihydroxypentyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 161308813
2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)-methylamino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methylphenyl]methyl-methylamino]-4-hydroxybutanoic acid
CID 134282501
5-[[4-chloro-2-[[2-hydroxyethyl(1-hydroxypropan-2-yl)amino]methyl]-5-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;formic acid
CID 145296425
(2S)-2-[[4-[[3-[3-[[4-[[[(1S)-1-carboxy-3-hydroxypropyl]-methylamino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methylphenyl]methyl-methylamino]-5-hydroxypentanoic acid
CID 134298925
3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[2-(5,6-dihydroxyhexylamino)ethyl-methylamino]methyl]-4-methylphenoxy]methyl]benzonitrile
CID 155375103
5-[[4-chloro-5-[[3-[2-chloro-3-[3-[3-(dimethylamino)azetidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-(hydroxymethyl)phenoxy]methyl]pyridine-3-carbonitrile
CID 129020951

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[2,3-dihydroxypropyl(methyl)amino]methyl]-5-[[3-[3-[3-[2,3-dihydroxypropyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-4-methylphenoxy]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[2-[[2,3-dihydroxypropyl(methyl)amino]methyl]-5-[[3-[3-[3-[2,3-dihydroxypropyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-4-methylphenoxy]methyl]pyridine-3-carbonitrile (CID 163449412) is 5-[[2-[[2,3-dihydroxypropyl(methyl)amino]methyl]-5-[[3-[3-[3-[2,3-dihydroxypropyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-4-methylphenoxy]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[2-[[2,3-dihydroxypropyl(methyl)amino]methyl]-5-[[3-[3-[3-[2,3-dihydroxypropyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-4-methylphenoxy]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[2-[[2,3-dihydroxypropyl(methyl)amino]methyl]-5-[[3-[3-[3-[2,3-dihydroxypropyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-4-methylphenoxy]methyl]pyridine-3-carbonitrile is Cc1cc(CN(C)CC(O)CO)c(OCc2cncc(C#N)c2)cc1OCc1cccc(-c2cccc(OCCCN(C)CC(O)CO)c2C)c1C.
What is the InChIKey of 5-[[2-[[2,3-dihydroxypropyl(methyl)amino]methyl]-5-[[3-[3-[3-[2,3-dihydroxypropyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-4-methylphenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is BFIDRFCVRAXUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N4O7/c1-28-15-34(21-45(5)23-36(49)25-47)41(51-26-32-16-31(18-42)19-43-20-32)17-40(28)52-27-33-9-6-10-37(29(33)2)38-11-7-12-39(30(38)3)50-14-8-13-44(4)22-35(48)24-46/h6-7,9-12,15-17,19-20,35-36,46-49H,8,13-14,21-27H2,1-5H3.
What are the key properties of 5-[[2-[[2,3-dihydroxypropyl(methyl)amino]methyl]-5-[[3-[3-[3-[2,3-dihydroxypropyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-4-methylphenoxy]methyl]pyridine-3-carbonitrile?
5-[[2-[[2,3-dihydroxypropyl(methyl)amino]methyl]-5-[[3-[3-[3-[2,3-dihydroxypropyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-4-methylphenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 712.89 g/mol, XLogP of 4.54, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[2,3-dihydroxypropyl(methyl)amino]methyl]-5-[[3-[3-[3-[2,3-dihydroxypropyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-4-methylphenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 163449412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).