4-[3-[4-(1-aminocyclobutyl)phenyl]-4-oxo-2-phenylchromen-8-yl]piperazin-2-one

C29H27N3O3 — CID 51030232

IUPAC4-[3-[4-(1-aminocyclobutyl)phenyl]-4-oxo-2-phenylchromen-8-yl]piperazin-2-one
SMILESNC1(c2ccc(-c3c(-c4ccccc4)oc4c(N5CCNC(=O)C5)cccc4c3=O)cc2)CCC1
InChIInChI=1S/C29H27N3O3/c30-29(14-5-15-29)21-12-10-19(11-13-21)25-26(34)22-8-4-9-23(32-17-16-31-24(33)18-32)28(22)35-27(25)20-6-2-1-3-7-20/h1-4,6-13H,5,14-18,30H2,(H,31,33)
InChIKeySPTHDAQFQDLMEG-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.40
Rot. Bonds4

About 4-[3-[4-(1-aminocyclobutyl)phenyl]-4-oxo-2-phenylchromen-8-yl]piperazin-2-one

4-[3-[4-(1-aminocyclobutyl)phenyl]-4-oxo-2-phenylchromen-8-yl]piperazin-2-one (PubChem CID 51030232) has the molecular formula C29H27N3O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is 4-[3-[4-(1-aminocyclobutyl)phenyl]-4-oxo-2-phenylchromen-8-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[3-[4-(1-aminocyclobutyl)phenyl]-4-oxo-2-phenylchromen-8-yl]piperazin-2-one
PubChem CID51030232
Molecular FormulaC29H27N3O3
Molecular Weight465.55 g/mol
Exact Mass465.21
IUPAC Name4-[3-[4-(1-aminocyclobutyl)phenyl]-4-oxo-2-phenylchromen-8-yl]piperazin-2-one
SMILESNC1(c2ccc(-c3c(-c4ccccc4)oc4c(N5CCNC(=O)C5)cccc4c3=O)cc2)CCC1
InChIInChI=1S/C29H27N3O3/c30-29(14-5-15-29)21-12-10-19(11-13-21)25-26(34)22-8-4-9-23(32-17-16-31-24(33)18-32)28(22)35-27(25)20-6-2-1-3-7-20/h1-4,6-13H,5,14-18,30H2,(H,31,33)
InChIKeySPTHDAQFQDLMEG-UHFFFAOYSA-N
XLogP4.40
TPSA88.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1-aminocyclobutyl)phenyl]-4-oxo-2-phenylchromen-8-yl]piperazin-2-one?
The IUPAC name of 4-[3-[4-(1-aminocyclobutyl)phenyl]-4-oxo-2-phenylchromen-8-yl]piperazin-2-one (CID 51030232) is 4-[3-[4-(1-aminocyclobutyl)phenyl]-4-oxo-2-phenylchromen-8-yl]piperazin-2-one.
What is the SMILES notation for 4-[3-[4-(1-aminocyclobutyl)phenyl]-4-oxo-2-phenylchromen-8-yl]piperazin-2-one?
The canonical SMILES for 4-[3-[4-(1-aminocyclobutyl)phenyl]-4-oxo-2-phenylchromen-8-yl]piperazin-2-one is NC1(c2ccc(-c3c(-c4ccccc4)oc4c(N5CCNC(=O)C5)cccc4c3=O)cc2)CCC1.
What is the InChIKey of 4-[3-[4-(1-aminocyclobutyl)phenyl]-4-oxo-2-phenylchromen-8-yl]piperazin-2-one?
The InChIKey is SPTHDAQFQDLMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3/c30-29(14-5-15-29)21-12-10-19(11-13-21)25-26(34)22-8-4-9-23(32-17-16-31-24(33)18-32)28(22)35-27(25)20-6-2-1-3-7-20/h1-4,6-13H,5,14-18,30H2,(H,31,33).
What are the key properties of 4-[3-[4-(1-aminocyclobutyl)phenyl]-4-oxo-2-phenylchromen-8-yl]piperazin-2-one?
4-[3-[4-(1-aminocyclobutyl)phenyl]-4-oxo-2-phenylchromen-8-yl]piperazin-2-one has a molecular weight of 465.55 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(1-aminocyclobutyl)phenyl]-4-oxo-2-phenylchromen-8-yl]piperazin-2-one is sourced from PubChem (CID 51030232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).