(E)-7-[4-[4-[3-(4-methoxycyclohexyl)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid

C32H39N3O5 — CID 10626384

IUPAC(E)-7-[4-[4-[3-(4-methoxycyclohexyl)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESCOC1CCC(CCCNC(=O)c2coc(-c3ccc(/C(=C\CCCCC(=O)O)c4cccnc4)cc3)n2)CC1
InChIInChI=1S/C32H39N3O5/c1-39-27-17-11-23(12-18-27)7-5-20-34-31(38)29-22-40-32(35-29)25-15-13-24(14-16-25)28(26-8-6-19-33-21-26)9-3-2-4-10-30(36)37/h6,8-9,13-16,19,21-23,27H,2-5,7,10-12,17-18,20H2,1H3,(H,34,38)(H,36,37)/b28-9+
InChIKeyUASKRIFPIWYGAQ-HIUVJMHLSA-N
MW545.68 g/mol
LogP6.53
Rot. Bonds14

About (E)-7-[4-[4-[3-(4-methoxycyclohexyl)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid

(E)-7-[4-[4-[3-(4-methoxycyclohexyl)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 10626384) has the molecular formula C32H39N3O5 and a molecular weight of 545.68 g/mol. Its IUPAC name is (E)-7-[4-[4-[3-(4-methoxycyclohexyl)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[4-[4-[3-(4-methoxycyclohexyl)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
PubChem CID10626384
Molecular FormulaC32H39N3O5
Molecular Weight545.68 g/mol
Exact Mass545.29
IUPAC Name(E)-7-[4-[4-[3-(4-methoxycyclohexyl)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESCOC1CCC(CCCNC(=O)c2coc(-c3ccc(/C(=C\CCCCC(=O)O)c4cccnc4)cc3)n2)CC1
InChIInChI=1S/C32H39N3O5/c1-39-27-17-11-23(12-18-27)7-5-20-34-31(38)29-22-40-32(35-29)25-15-13-24(14-16-25)28(26-8-6-19-33-21-26)9-3-2-4-10-30(36)37/h6,8-9,13-16,19,21-23,27H,2-5,7,10-12,17-18,20H2,1H3,(H,34,38)(H,36,37)/b28-9+
InChIKeyUASKRIFPIWYGAQ-HIUVJMHLSA-N
XLogP6.53
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-{2-[ethyl(phenyl)amino]ethyl}-1-{[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carboxamide
CID 3238586
3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[2-(pyridine-3-carbonyl)anilino]propanoic acid
CID 21700407
3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[2-(pyridine-4-carbonyl)anilino]propanoic acid
CID 21700419
5-{[4-(3-acetamidophenyl)phenyl]methyl}-N-[2-(pyridin-3-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 24901446
Phenylpropanoic acid derivative, 55
CID 10296059
Phenylpropanoic acid derivative, 29
CID 44263417
Phenylpropanoic acid derivative, 74
CID 44263427
Phenylpropanoic acid derivative, 75
CID 44263428
(E)-7-{4-[4-(4-Cyclohexyl-butylcarbamoyl)-oxazol-2-yl]-phenyl}-7-pyridin-3-yl-hept-6-enoic acid
CID 9958626
N-[[4-[4-(3-methylpiperidine-1-carbonyl)-1,3-oxazol-2-yl]phenyl]methyl]-2-phenylacetamide
CID 10126996
2-phenyl-N-[[4-[4-(piperidine-1-carbonyl)-1,3-oxazol-2-yl]phenyl]methyl]acetamide
CID 10150826
N-[[4-[4-(3-hydroxypiperidine-1-carbonyl)-1,3-oxazol-2-yl]phenyl]methyl]-2-phenylacetamide
CID 10151034

Frequently Asked Questions

What is the IUPAC name of (E)-7-[4-[4-[3-(4-methoxycyclohexyl)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The IUPAC name of (E)-7-[4-[4-[3-(4-methoxycyclohexyl)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid (CID 10626384) is (E)-7-[4-[4-[3-(4-methoxycyclohexyl)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid.
What is the SMILES notation for (E)-7-[4-[4-[3-(4-methoxycyclohexyl)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The canonical SMILES for (E)-7-[4-[4-[3-(4-methoxycyclohexyl)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid is COC1CCC(CCCNC(=O)c2coc(-c3ccc(/C(=C\CCCCC(=O)O)c4cccnc4)cc3)n2)CC1.
What is the InChIKey of (E)-7-[4-[4-[3-(4-methoxycyclohexyl)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The InChIKey is UASKRIFPIWYGAQ-HIUVJMHLSA-N. The full InChI is InChI=1S/C32H39N3O5/c1-39-27-17-11-23(12-18-27)7-5-20-34-31(38)29-22-40-32(35-29)25-15-13-24(14-16-25)28(26-8-6-19-33-21-26)9-3-2-4-10-30(36)37/h6,8-9,13-16,19,21-23,27H,2-5,7,10-12,17-18,20H2,1H3,(H,34,38)(H,36,37)/b28-9+.
What are the key properties of (E)-7-[4-[4-[3-(4-methoxycyclohexyl)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
(E)-7-[4-[4-[3-(4-methoxycyclohexyl)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 545.68 g/mol, XLogP of 6.53, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[4-[4-[3-(4-methoxycyclohexyl)propylcarbamoyl]-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 10626384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).