2-[[2-[6-[6-[4-(pyridine-3-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid

C36H32N4O6 — CID 20602437

IUPAC2-[[2-[6-[6-[4-(pyridine-3-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(Oc2ccc3cc(OC4CCC(NC(=O)c5cccnc5)CC4)ccc3c2)nc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C36H32N4O6/c41-33(40-32-6-2-1-5-31(32)36(43)44)18-23-7-16-34(38-21-23)46-30-13-9-24-19-29(12-8-25(24)20-30)45-28-14-10-27(11-15-28)39-35(42)26-4-3-17-37-22-26/h1-9,12-13,16-17,19-22,27-28H,10-11,14-15,18H2,(H,39,42)(H,40,41)(H,43,44)
InChIKeyQUAVMVXFBLTGFR-UHFFFAOYSA-N
MW616.67 g/mol
LogP6.42
Rot. Bonds10

About 2-[[2-[6-[6-[4-(pyridine-3-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid

2-[[2-[6-[6-[4-(pyridine-3-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 20602437) has the molecular formula C36H32N4O6 and a molecular weight of 616.67 g/mol. Its IUPAC name is 2-[[2-[6-[6-[4-(pyridine-3-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[6-[6-[4-(pyridine-3-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
PubChem CID20602437
Molecular FormulaC36H32N4O6
Molecular Weight616.67 g/mol
Exact Mass616.23
IUPAC Name2-[[2-[6-[6-[4-(pyridine-3-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(Oc2ccc3cc(OC4CCC(NC(=O)c5cccnc5)CC4)ccc3c2)nc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C36H32N4O6/c41-33(40-32-6-2-1-5-31(32)36(43)44)18-23-7-16-34(38-21-23)46-30-13-9-24-19-29(12-8-25(24)20-30)45-28-14-10-27(11-15-28)39-35(42)26-4-3-17-37-22-26/h1-9,12-13,16-17,19-22,27-28H,10-11,14-15,18H2,(H,39,42)(H,40,41)(H,43,44)
InChIKeyQUAVMVXFBLTGFR-UHFFFAOYSA-N
XLogP6.42
TPSA139.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.67
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[6-[6-[4-(pyridine-3-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

{2-[(1S,3S,4S)-1-Benzyl-3-hydroxy-4-(3-hydroxy-2-methyl-benzoylamino)-5-phenyl-pentylcarbamoyl]-phenyl}-carbamic acid pyridin-2-ylmethyl ester
CID 471265
2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoro-N-[4-[(6-methylpyridine-2-carbonyl)amino]cyclohexyl]pyridine-3-carboxamide
CID 59190402
(3-Phenoxybenzoylamino)benzoic acid deriv., 24b
CID 11464013
{2-[(1S,2S,4S)-1-Benzyl-2-hydroxy-4-(3-hydroxy-2-methyl-benzoylamino)-5-phenyl-pentylcarbamoyl]-phenyl}-carbamic acid pyridin-2-ylmethyl ester
CID 471256
2-pyridylmethyl N-[2-[[(1S,3S,4S)-1-benzyl-3-hydroxy-4-[(3-hydroxybenzoyl)amino]-5-phenyl-pentyl]carbamoyl]phenyl]carbamate
CID 471263
5-fluoro-N-[4-[(2-hydroxy-6-methylbenzoyl)amino]cyclohexyl]-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide
CID 90643907
N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-3-oxo-4H-quinoxaline-2-carboxamide
CID 90643909
2-pyridylmethyl N-[2-[[(1S,2S,4S)-1-benzyl-2-hydroxy-4-[(3-hydroxybenzoyl)amino]-5-phenyl-pentyl]carbamoyl]phenyl]carbamate
CID 471255
4-(2-{[7-(5-Phenyl-pyridin-2-ylmethoxy)-naphthalene-2-carbonyl]-amino}-ethyl)-benzoic acid
CID 44352316
(R)-2-acetamido-5-(3-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenoxy)benzoic acid
CID 44579650
4-[4-[3-(4-Ethylpiperazin-1-yl)propoxy]anilino]-6-methoxyquinoline-3-carboxylic acid
CID 122193524
Methyl 4-((4-(2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl)phenyl)aminocarbonyl)-2-(pyridine-3-carbonylamino)benzoate
CID 25223298

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-[6-[4-(pyridine-3-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[6-[6-[4-(pyridine-3-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid (CID 20602437) is 2-[[2-[6-[6-[4-(pyridine-3-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[6-[6-[4-(pyridine-3-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[6-[6-[4-(pyridine-3-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid is O=C(Cc1ccc(Oc2ccc3cc(OC4CCC(NC(=O)c5cccnc5)CC4)ccc3c2)nc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[6-[6-[4-(pyridine-3-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid?
The InChIKey is QUAVMVXFBLTGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O6/c41-33(40-32-6-2-1-5-31(32)36(43)44)18-23-7-16-34(38-21-23)46-30-13-9-24-19-29(12-8-25(24)20-30)45-28-14-10-27(11-15-28)39-35(42)26-4-3-17-37-22-26/h1-9,12-13,16-17,19-22,27-28H,10-11,14-15,18H2,(H,39,42)(H,40,41)(H,43,44).
What are the key properties of 2-[[2-[6-[6-[4-(pyridine-3-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid?
2-[[2-[6-[6-[4-(pyridine-3-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 616.67 g/mol, XLogP of 6.42, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-[6-[4-(pyridine-3-carbonylamino)cyclohexyl]oxynaphthalen-2-yl]oxy-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20602437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).