[4-[[(3,5-dimethylphenyl)methyl-(pyridine-3-carbonyl)amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene

C56H64N2O11 — CID 11600490

IUPAC[4-[[(3,5-dimethylphenyl)methyl-(pyridine-3-carbonyl)amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
SMILESCc1cc(C)cc(CN(Cc2ccc(COC(=O)c3cc(C)cc(C)c3)cc2)C(=O)c2cccnc2)c1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C32H32N2O3.C24H32O8/c1-22-12-23(2)15-28(14-22)20-34(31(35)29-6-5-11-33-18-29)19-26-7-9-27(10-8-26)21-37-32(36)30-16-24(3)13-25(4)17-30;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22/h5-18H,19-21H2,1-4H3;1-8H,9-20H2
InChIKeyFIPWMASUGDICQY-UHFFFAOYSA-N
MW941.13 g/mol
LogP9.50
Rot. Bonds8

About [4-[[(3,5-dimethylphenyl)methyl-(pyridine-3-carbonyl)amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene

[4-[[(3,5-dimethylphenyl)methyl-(pyridine-3-carbonyl)amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene (PubChem CID 11600490) has the molecular formula C56H64N2O11 and a molecular weight of 941.13 g/mol. Its IUPAC name is [4-[[(3,5-dimethylphenyl)methyl-(pyridine-3-carbonyl)amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene.

Molecular Properties

Compound Name[4-[[(3,5-dimethylphenyl)methyl-(pyridine-3-carbonyl)amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
PubChem CID11600490
Molecular FormulaC56H64N2O11
Molecular Weight941.13 g/mol
Exact Mass940.45
IUPAC Name[4-[[(3,5-dimethylphenyl)methyl-(pyridine-3-carbonyl)amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
SMILESCc1cc(C)cc(CN(Cc2ccc(COC(=O)c3cc(C)cc(C)c3)cc2)C(=O)c2cccnc2)c1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C32H32N2O3.C24H32O8/c1-22-12-23(2)15-28(14-22)20-34(31(35)29-6-5-11-33-18-29)19-26-7-9-27(10-8-26)21-37-32(36)30-16-24(3)13-25(4)17-30;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22/h5-18H,19-21H2,1-4H3;1-8H,9-20H2
InChIKeyFIPWMASUGDICQY-UHFFFAOYSA-N
XLogP9.50
TPSA133.34 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.13
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [4-[[(3,5-dimethylphenyl)methyl-(pyridine-3-carbonyl)amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene with MolForge

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Related Compounds

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5-[[4-[3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-2-pyridin-3-ylbenzaldehyde
CID 164625628
4'-[[[2-[4-Fluorophenoxy]-pyridine-3-carbonyl]-amino]-methyl]-biphenyl-3-carboxylic acid methyl ester
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tert-butyl 4-[[(3S,4S)-4-[4-(2-butyl-1-oxo-2,7-naphthyridin-4-yl)-2-methoxyphenoxy]-3-fluoropiperidin-1-yl]methyl]piperidine-1-carboxylate
CID 156177421
(3S,4S)-4-[4-(2-butyl-1-oxo-2,7-naphthyridin-4-yl)-2-methoxyphenoxy]-3-fluoropiperidine-1-carboxylic acid
CID 156177526
4-[4-(2-Butyl-1-oxo-2,7-naphthyridin-4-yl)-2-methoxyphenoxy]-3-fluoropiperidine-1-carboxylic acid
CID 156177742
tert-butyl (3S,4S)-4-[4-(2-butyl-1-oxo-2,7-naphthyridin-4-yl)-2-methoxyphenoxy]-3-fluoropiperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [4-[[(3,5-dimethylphenyl)methyl-(pyridine-3-carbonyl)amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?
The IUPAC name of [4-[[(3,5-dimethylphenyl)methyl-(pyridine-3-carbonyl)amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene (CID 11600490) is [4-[[(3,5-dimethylphenyl)methyl-(pyridine-3-carbonyl)amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene.
What is the SMILES notation for [4-[[(3,5-dimethylphenyl)methyl-(pyridine-3-carbonyl)amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?
The canonical SMILES for [4-[[(3,5-dimethylphenyl)methyl-(pyridine-3-carbonyl)amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene is Cc1cc(C)cc(CN(Cc2ccc(COC(=O)c3cc(C)cc(C)c3)cc2)C(=O)c2cccnc2)c1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.
What is the InChIKey of [4-[[(3,5-dimethylphenyl)methyl-(pyridine-3-carbonyl)amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?
The InChIKey is FIPWMASUGDICQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O3.C24H32O8/c1-22-12-23(2)15-28(14-22)20-34(31(35)29-6-5-11-33-18-29)19-26-7-9-27(10-8-26)21-37-32(36)30-16-24(3)13-25(4)17-30;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22/h5-18H,19-21H2,1-4H3;1-8H,9-20H2.
What are the key properties of [4-[[(3,5-dimethylphenyl)methyl-(pyridine-3-carbonyl)amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?
[4-[[(3,5-dimethylphenyl)methyl-(pyridine-3-carbonyl)amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene has a molecular weight of 941.13 g/mol, XLogP of 9.50, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3,5-dimethylphenyl)methyl-(pyridine-3-carbonyl)amino]methyl]phenyl]methyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene is sourced from PubChem (CID 11600490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).