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

C30H29N3O4 — CID 24801218

IUPACmethyl 6-[2-[3-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccc(CN5CCCC5)cc4)cc3)o2)n1
InChIInChI=1S/C30H29N3O4/c1-36-30(35)26-6-4-5-25(32-26)28-19-31-29(37-28)27(34)16-11-21-7-12-23(13-8-21)24-14-9-22(10-15-24)20-33-17-2-3-18-33/h4-10,12-15,19H,2-3,11,16-18,20H2,1H3
InChIKeyLQDJFJOKQFNSQQ-UHFFFAOYSA-N
MW495.58 g/mol
LogP5.60
Rot. Bonds9

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

methyl 6-[2-[3-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate (PubChem CID 24801218) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is methyl 6-[2-[3-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[3-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate
PubChem CID24801218
Molecular FormulaC30H29N3O4
Molecular Weight495.58 g/mol
Exact Mass495.22
IUPAC Namemethyl 6-[2-[3-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccc(CN5CCCC5)cc4)cc3)o2)n1
InChIInChI=1S/C30H29N3O4/c1-36-30(35)26-6-4-5-25(32-26)28-19-31-29(37-28)27(34)16-11-21-7-12-23(13-8-21)24-14-9-22(10-15-24)20-33-17-2-3-18-33/h4-10,12-15,19H,2-3,11,16-18,20H2,1H3
InChIKeyLQDJFJOKQFNSQQ-UHFFFAOYSA-N
XLogP5.60
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.60
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-(pyrrolidin-1-ylmethyl)phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[2-[3-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate (CID 24801218) is methyl 6-[2-[3-[4-[4-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[2-[3-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate is COC(=O)c1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccc(CN5CCCC5)cc4)cc3)o2)n1.
What is the InChIKey of methyl 6-[2-[3-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate?
The InChIKey is LQDJFJOKQFNSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4/c1-36-30(35)26-6-4-5-25(32-26)28-19-31-29(37-28)27(34)16-11-21-7-12-23(13-8-21)24-14-9-22(10-15-24)20-33-17-2-3-18-33/h4-10,12-15,19H,2-3,11,16-18,20H2,1H3.
What are the key properties of methyl 6-[2-[3-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate?
methyl 6-[2-[3-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 5.60, 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-(pyrrolidin-1-ylmethyl)phenyl]phenyl]propanoyl]-1,3-oxazol-5-yl]pyridine-2-carboxylate is sourced from PubChem (CID 24801218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).