2-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-[3-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole

C34H34N4O2 — CID 70695081

IUPAC2-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-[3-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole
SMILESc1cc(-c2cnc(-c3ccc(CN4CCCC4)cc3)o2)cc(-c2cnc(-c3ccc(CN4CCCC4)cc3)o2)c1
InChIInChI=1S/C34H34N4O2/c1-2-17-37(16-1)23-25-8-12-27(13-9-25)33-35-21-31(39-33)29-6-5-7-30(20-29)32-22-36-34(40-32)28-14-10-26(11-15-28)24-38-18-3-4-19-38/h5-15,20-22H,1-4,16-19,23-24H2
InChIKeyVJQASLXMLQVPQK-UHFFFAOYSA-N
MW530.67 g/mol
LogP7.52
Rot. Bonds8

About 2-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-[3-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole

2-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-[3-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole (PubChem CID 70695081) has the molecular formula C34H34N4O2 and a molecular weight of 530.67 g/mol. Its IUPAC name is 2-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-[3-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-[3-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole
PubChem CID70695081
Molecular FormulaC34H34N4O2
Molecular Weight530.67 g/mol
Exact Mass530.27
IUPAC Name2-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-[3-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole
SMILESc1cc(-c2cnc(-c3ccc(CN4CCCC4)cc3)o2)cc(-c2cnc(-c3ccc(CN4CCCC4)cc3)o2)c1
InChIInChI=1S/C34H34N4O2/c1-2-17-37(16-1)23-25-8-12-27(13-9-25)33-35-21-31(39-33)29-6-5-7-30(20-29)32-22-36-34(40-32)28-14-10-26(11-15-28)24-38-18-3-4-19-38/h5-15,20-22H,1-4,16-19,23-24H2
InChIKeyVJQASLXMLQVPQK-UHFFFAOYSA-N
XLogP7.52
TPSA58.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-[3-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole?
The IUPAC name of 2-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-[3-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole (CID 70695081) is 2-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-[3-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole.
What is the SMILES notation for 2-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-[3-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole?
The canonical SMILES for 2-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-[3-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole is c1cc(-c2cnc(-c3ccc(CN4CCCC4)cc3)o2)cc(-c2cnc(-c3ccc(CN4CCCC4)cc3)o2)c1.
What is the InChIKey of 2-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-[3-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole?
The InChIKey is VJQASLXMLQVPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O2/c1-2-17-37(16-1)23-25-8-12-27(13-9-25)33-35-21-31(39-33)29-6-5-7-30(20-29)32-22-36-34(40-32)28-14-10-26(11-15-28)24-38-18-3-4-19-38/h5-15,20-22H,1-4,16-19,23-24H2.
What are the key properties of 2-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-[3-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole?
2-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-[3-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole has a molecular weight of 530.67 g/mol, XLogP of 7.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-[3-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazole is sourced from PubChem (CID 70695081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).