methyl 6-[2-[3-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate

C31H31N3O4 — CID 24800868

IUPACmethyl 6-[2-[3-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccc(CN5CCCCC5)cc4)cc3)o2)n1
InChIInChI=1S/C31H31N3O4/c1-37-31(36)27-7-5-6-26(33-27)29-20-32-30(38-29)28(35)17-12-22-8-13-24(14-9-22)25-15-10-23(11-16-25)21-34-18-3-2-4-19-34/h5-11,13-16,20H,2-4,12,17-19,21H2,1H3
InChIKeyBSRGUZRADGKWPW-UHFFFAOYSA-N
MW509.61 g/mol
LogP5.99
Rot. Bonds9

About methyl 6-[2-[3-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate

methyl 6-[2-[3-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate (PubChem CID 24800868) has the molecular formula C31H31N3O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is methyl 6-[2-[3-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[3-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate
PubChem CID24800868
Molecular FormulaC31H31N3O4
Molecular Weight509.61 g/mol
Exact Mass509.23
IUPAC Namemethyl 6-[2-[3-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccc(CN5CCCCC5)cc4)cc3)o2)n1
InChIInChI=1S/C31H31N3O4/c1-37-31(36)27-7-5-6-26(33-27)29-20-32-30(38-29)28(35)17-12-22-8-13-24(14-9-22)25-15-10-23(11-16-25)21-34-18-3-2-4-19-34/h5-11,13-16,20H,2-4,12,17-19,21H2,1H3
InChIKeyBSRGUZRADGKWPW-UHFFFAOYSA-N
XLogP5.99
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[3-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[2-[3-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate (CID 24800868) is methyl 6-[2-[3-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[2-[3-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[2-[3-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate is COC(=O)c1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccc(CN5CCCCC5)cc4)cc3)o2)n1.
What is the InChIKey of methyl 6-[2-[3-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate?
The InChIKey is BSRGUZRADGKWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4/c1-37-31(36)27-7-5-6-26(33-27)29-20-32-30(38-29)28(35)17-12-22-8-13-24(14-9-22)25-15-10-23(11-16-25)21-34-18-3-2-4-19-34/h5-11,13-16,20H,2-4,12,17-19,21H2,1H3.
What are the key properties of methyl 6-[2-[3-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate?
methyl 6-[2-[3-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate has a molecular weight of 509.61 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[3-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate is sourced from PubChem (CID 24800868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).