(6S)-1,6-dibenzyl-4-[4-(3-methyloxetan-3-yl)benzoyl]piperazin-2-one

C29H30N2O3 — CID 122600591

IUPAC(6S)-1,6-dibenzyl-4-[4-(3-methyloxetan-3-yl)benzoyl]piperazin-2-one
SMILESCC1(c2ccc(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](Cc4ccccc4)C3)cc2)COC1
InChIInChI=1S/C29H30N2O3/c1-29(20-34-21-29)25-14-12-24(13-15-25)28(33)30-18-26(16-22-8-4-2-5-9-22)31(27(32)19-30)17-23-10-6-3-7-11-23/h2-15,26H,16-21H2,1H3/t26-/m0/s1
InChIKeyRSAIGWJOFBCXAC-SANMLTNESA-N
MW454.57 g/mol
LogP4.07
Rot. Bonds6

About (6S)-1,6-dibenzyl-4-[4-(3-methyloxetan-3-yl)benzoyl]piperazin-2-one

(6S)-1,6-dibenzyl-4-[4-(3-methyloxetan-3-yl)benzoyl]piperazin-2-one (PubChem CID 122600591) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is (6S)-1,6-dibenzyl-4-[4-(3-methyloxetan-3-yl)benzoyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-1,6-dibenzyl-4-[4-(3-methyloxetan-3-yl)benzoyl]piperazin-2-one
PubChem CID122600591
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Name(6S)-1,6-dibenzyl-4-[4-(3-methyloxetan-3-yl)benzoyl]piperazin-2-one
SMILESCC1(c2ccc(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](Cc4ccccc4)C3)cc2)COC1
InChIInChI=1S/C29H30N2O3/c1-29(20-34-21-29)25-14-12-24(13-15-25)28(33)30-18-26(16-22-8-4-2-5-9-22)31(27(32)19-30)17-23-10-6-3-7-11-23/h2-15,26H,16-21H2,1H3/t26-/m0/s1
InChIKeyRSAIGWJOFBCXAC-SANMLTNESA-N
XLogP4.07
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-1,6-dibenzyl-4-[4-(3-methyloxetan-3-yl)benzoyl]piperazin-2-one?
The IUPAC name of (6S)-1,6-dibenzyl-4-[4-(3-methyloxetan-3-yl)benzoyl]piperazin-2-one (CID 122600591) is (6S)-1,6-dibenzyl-4-[4-(3-methyloxetan-3-yl)benzoyl]piperazin-2-one.
What is the SMILES notation for (6S)-1,6-dibenzyl-4-[4-(3-methyloxetan-3-yl)benzoyl]piperazin-2-one?
The canonical SMILES for (6S)-1,6-dibenzyl-4-[4-(3-methyloxetan-3-yl)benzoyl]piperazin-2-one is CC1(c2ccc(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](Cc4ccccc4)C3)cc2)COC1.
What is the InChIKey of (6S)-1,6-dibenzyl-4-[4-(3-methyloxetan-3-yl)benzoyl]piperazin-2-one?
The InChIKey is RSAIGWJOFBCXAC-SANMLTNESA-N. The full InChI is InChI=1S/C29H30N2O3/c1-29(20-34-21-29)25-14-12-24(13-15-25)28(33)30-18-26(16-22-8-4-2-5-9-22)31(27(32)19-30)17-23-10-6-3-7-11-23/h2-15,26H,16-21H2,1H3/t26-/m0/s1.
What are the key properties of (6S)-1,6-dibenzyl-4-[4-(3-methyloxetan-3-yl)benzoyl]piperazin-2-one?
(6S)-1,6-dibenzyl-4-[4-(3-methyloxetan-3-yl)benzoyl]piperazin-2-one has a molecular weight of 454.57 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1,6-dibenzyl-4-[4-(3-methyloxetan-3-yl)benzoyl]piperazin-2-one is sourced from PubChem (CID 122600591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).