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

C29H34N4O5 — CID 10649580

IUPAC(E)-7-[4-[4-(3-morpholin-4-ylpropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCCN3CCOCC3)co2)cc1)c1cccnc1
InChIInChI=1S/C29H34N4O5/c34-27(35)8-3-1-2-7-25(24-6-4-13-30-20-24)22-9-11-23(12-10-22)29-32-26(21-38-29)28(36)31-14-5-15-33-16-18-37-19-17-33/h4,6-7,9-13,20-21H,1-3,5,8,14-19H2,(H,31,36)(H,34,35)/b25-7+
InChIKeyOAIFYHJQVYBYOE-JRXWSOMVSA-N
MW518.61 g/mol
LogP4.27
Rot. Bonds13

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

(E)-7-[4-[4-(3-morpholin-4-ylpropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 10649580) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is (E)-7-[4-[4-(3-morpholin-4-ylpropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[4-[4-(3-morpholin-4-ylpropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
PubChem CID10649580
Molecular FormulaC29H34N4O5
Molecular Weight518.61 g/mol
Exact Mass518.25
IUPAC Name(E)-7-[4-[4-(3-morpholin-4-ylpropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCCN3CCOCC3)co2)cc1)c1cccnc1
InChIInChI=1S/C29H34N4O5/c34-27(35)8-3-1-2-7-25(24-6-4-13-30-20-24)22-9-11-23(12-10-22)29-32-26(21-38-29)28(36)31-14-5-15-33-16-18-37-19-17-33/h4,6-7,9-13,20-21H,1-3,5,8,14-19H2,(H,31,36)(H,34,35)/b25-7+
InChIKeyOAIFYHJQVYBYOE-JRXWSOMVSA-N
XLogP4.27
TPSA117.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[4-[4-(3-morpholin-4-ylpropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The IUPAC name of (E)-7-[4-[4-(3-morpholin-4-ylpropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid (CID 10649580) is (E)-7-[4-[4-(3-morpholin-4-ylpropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid.
What is the SMILES notation for (E)-7-[4-[4-(3-morpholin-4-ylpropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The canonical SMILES for (E)-7-[4-[4-(3-morpholin-4-ylpropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid is O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NCCCN3CCOCC3)co2)cc1)c1cccnc1.
What is the InChIKey of (E)-7-[4-[4-(3-morpholin-4-ylpropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
The InChIKey is OAIFYHJQVYBYOE-JRXWSOMVSA-N. The full InChI is InChI=1S/C29H34N4O5/c34-27(35)8-3-1-2-7-25(24-6-4-13-30-20-24)22-9-11-23(12-10-22)29-32-26(21-38-29)28(36)31-14-5-15-33-16-18-37-19-17-33/h4,6-7,9-13,20-21H,1-3,5,8,14-19H2,(H,31,36)(H,34,35)/b25-7+.
What are the key properties of (E)-7-[4-[4-(3-morpholin-4-ylpropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid?
(E)-7-[4-[4-(3-morpholin-4-ylpropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 518.61 g/mol, XLogP of 4.27, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[4-[4-(3-morpholin-4-ylpropylcarbamoyl)-1,3-oxazol-2-yl]phenyl]-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 10649580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).