3-[[16-[phenyl(pyridin-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoic acid

C32H41N3O6 — CID 155638361

IUPAC3-[[16-[phenyl(pyridin-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCOCCOCCN(C(c3ccccc3)c3ccccn3)CCOCCOCC2)c1
InChIInChI=1S/C32H41N3O6/c36-32(37)29-10-6-7-27(25-29)26-34-13-17-38-21-23-40-19-15-35(16-20-41-24-22-39-18-14-34)31(28-8-2-1-3-9-28)30-11-4-5-12-33-30/h1-12,25,31H,13-24,26H2,(H,36,37)
InChIKeyFXBNSKGNEOTOJS-UHFFFAOYSA-N
MW563.70 g/mol
LogP3.75
Rot. Bonds6

About 3-[[16-[phenyl(pyridin-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoic acid

3-[[16-[phenyl(pyridin-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoic acid (PubChem CID 155638361) has the molecular formula C32H41N3O6 and a molecular weight of 563.70 g/mol. Its IUPAC name is 3-[[16-[phenyl(pyridin-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[16-[phenyl(pyridin-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoic acid
PubChem CID155638361
Molecular FormulaC32H41N3O6
Molecular Weight563.70 g/mol
Exact Mass563.30
IUPAC Name3-[[16-[phenyl(pyridin-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCOCCOCCN(C(c3ccccc3)c3ccccn3)CCOCCOCC2)c1
InChIInChI=1S/C32H41N3O6/c36-32(37)29-10-6-7-27(25-29)26-34-13-17-38-21-23-40-19-15-35(16-20-41-24-22-39-18-14-34)31(28-8-2-1-3-9-28)30-11-4-5-12-33-30/h1-12,25,31H,13-24,26H2,(H,36,37)
InChIKeyFXBNSKGNEOTOJS-UHFFFAOYSA-N
XLogP3.75
TPSA93.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.70
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[16-[phenyl(pyridin-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoic acid with MolForge

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Related Compounds

6-[[16-[(4-aminophenyl)-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
CID 164765926
bis[3-(morpholin-4-ylmethyl)phenyl]methanone
CID 152548032
N-benzhydryl-3-(morpholin-4-ylmethyl)benzamide
CID 43908479
3-(morpholin-4-ylmethyl)-N-[(2R)-2-phenylpropyl]benzamide
CID 95237190
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 99944117
3-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzoic acid
CID 122028578
3-[(2-benzylmorpholin-4-yl)methyl]benzoic acid
CID 122032440
6-[[16-(4-methyl-1-pyridin-2-ylpentyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
CID 155638398
2-[(4-benzhydryl-1,4-diazepan-1-yl)methyl]pyridine-4-carboxylic acid
CID 89474862
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
6-[[16-[[4-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]carbamoyl]phenyl]-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
CID 155638358

Frequently Asked Questions

What is the IUPAC name of 3-[[16-[phenyl(pyridin-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoic acid?
The IUPAC name of 3-[[16-[phenyl(pyridin-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoic acid (CID 155638361) is 3-[[16-[phenyl(pyridin-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[16-[phenyl(pyridin-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[16-[phenyl(pyridin-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCOCCOCCN(C(c3ccccc3)c3ccccn3)CCOCCOCC2)c1.
What is the InChIKey of 3-[[16-[phenyl(pyridin-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoic acid?
The InChIKey is FXBNSKGNEOTOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O6/c36-32(37)29-10-6-7-27(25-29)26-34-13-17-38-21-23-40-19-15-35(16-20-41-24-22-39-18-14-34)31(28-8-2-1-3-9-28)30-11-4-5-12-33-30/h1-12,25,31H,13-24,26H2,(H,36,37).
What are the key properties of 3-[[16-[phenyl(pyridin-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoic acid?
3-[[16-[phenyl(pyridin-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoic acid has a molecular weight of 563.70 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[16-[phenyl(pyridin-2-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]benzoic acid is sourced from PubChem (CID 155638361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).