(6S)-1,6-dibenzyl-4-[4-(cyclopropylmethoxy)benzoyl]piperazin-2-one

C29H30N2O3 — CID 122600548

IUPAC(6S)-1,6-dibenzyl-4-[4-(cyclopropylmethoxy)benzoyl]piperazin-2-one
SMILESO=C(c1ccc(OCC2CC2)cc1)N1CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C29H30N2O3/c32-28-20-30(29(33)25-13-15-27(16-14-25)34-21-24-11-12-24)19-26(17-22-7-3-1-4-8-22)31(28)18-23-9-5-2-6-10-23/h1-10,13-16,24,26H,11-12,17-21H2/t26-/m0/s1
InChIKeyGHSSANSNLMPVCZ-SANMLTNESA-N
MW454.57 g/mol
LogP4.57
Rot. Bonds8

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

(6S)-1,6-dibenzyl-4-[4-(cyclopropylmethoxy)benzoyl]piperazin-2-one (PubChem CID 122600548) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is (6S)-1,6-dibenzyl-4-[4-(cyclopropylmethoxy)benzoyl]piperazin-2-one.

Molecular Properties

Compound Name(6S)-1,6-dibenzyl-4-[4-(cyclopropylmethoxy)benzoyl]piperazin-2-one
PubChem CID122600548
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Name(6S)-1,6-dibenzyl-4-[4-(cyclopropylmethoxy)benzoyl]piperazin-2-one
SMILESO=C(c1ccc(OCC2CC2)cc1)N1CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C29H30N2O3/c32-28-20-30(29(33)25-13-15-27(16-14-25)34-21-24-11-12-24)19-26(17-22-7-3-1-4-8-22)31(28)18-23-9-5-2-6-10-23/h1-10,13-16,24,26H,11-12,17-21H2/t26-/m0/s1
InChIKeyGHSSANSNLMPVCZ-SANMLTNESA-N
XLogP4.57
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Molracetam
CID 779179
4-(4-((Phenethylamino)methyl)phenoxy)benzamide
CID 44434950
1-Benzyl-4-(4-ethoxybenzoyl)piperazine
CID 673609
AdipoRon
CID 16307093
1-(4-Ethoxybenzoyl)-4-phenylpiperazine
CID 710515
3-Fluoro-4-(4-((2-(3-fluorophenyl)pyrrolidin-1-yl)methyl)phenoxy)benzamide
CID 46867466
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-methoxybenzamide hydrochloride
CID 14783871
(2-fluoranyl-4-methoxy-phenyl)-[(3~{R},5~{R})-4-(2-fluoranyl-4-methoxy-phenyl)carbonyl-3,5-dimethyl-piperazin-1-yl]methanone
CID 99794612
(4-(3-(Dimethylamino)-1-phenoxypropyl)phenyl)(4-isopropylpiperazin-1-yl)methanone
CID 24948319
2-(4-benzoylpiperazin-1-yl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone
CID 49855513
(S)-3-fluoro-4-(4-((2-(3-fluorophenyl)pyrrolidin-1-yl)methyl)phenoxy)benzamide
CID 56655502
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone
CID 68269754

Frequently Asked Questions

What is the IUPAC name of (6S)-1,6-dibenzyl-4-[4-(cyclopropylmethoxy)benzoyl]piperazin-2-one?
The IUPAC name of (6S)-1,6-dibenzyl-4-[4-(cyclopropylmethoxy)benzoyl]piperazin-2-one (CID 122600548) is (6S)-1,6-dibenzyl-4-[4-(cyclopropylmethoxy)benzoyl]piperazin-2-one.
What is the SMILES notation for (6S)-1,6-dibenzyl-4-[4-(cyclopropylmethoxy)benzoyl]piperazin-2-one?
The canonical SMILES for (6S)-1,6-dibenzyl-4-[4-(cyclopropylmethoxy)benzoyl]piperazin-2-one is O=C(c1ccc(OCC2CC2)cc1)N1CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C1.
What is the InChIKey of (6S)-1,6-dibenzyl-4-[4-(cyclopropylmethoxy)benzoyl]piperazin-2-one?
The InChIKey is GHSSANSNLMPVCZ-SANMLTNESA-N. The full InChI is InChI=1S/C29H30N2O3/c32-28-20-30(29(33)25-13-15-27(16-14-25)34-21-24-11-12-24)19-26(17-22-7-3-1-4-8-22)31(28)18-23-9-5-2-6-10-23/h1-10,13-16,24,26H,11-12,17-21H2/t26-/m0/s1.
What are the key properties of (6S)-1,6-dibenzyl-4-[4-(cyclopropylmethoxy)benzoyl]piperazin-2-one?
(6S)-1,6-dibenzyl-4-[4-(cyclopropylmethoxy)benzoyl]piperazin-2-one has a molecular weight of 454.57 g/mol, XLogP of 4.57, 8 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-(cyclopropylmethoxy)benzoyl]piperazin-2-one is sourced from PubChem (CID 122600548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).