(3R,6S)-4-(4-methoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-3-methyl-6-(2-phenylethyl)piperazin-2-one

C29H32N2O4 — CID 122600783

IUPAC(3R,6S)-4-(4-methoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-3-methyl-6-(2-phenylethyl)piperazin-2-one
SMILESCOc1ccc(C(=O)N2C[C@H](CCc3ccccc3)N(Cc3cccc(OC)c3)C(=O)[C@H]2C)cc1
InChIInChI=1S/C29H32N2O4/c1-21-28(32)31(19-23-10-7-11-27(18-23)35-3)25(15-12-22-8-5-4-6-9-22)20-30(21)29(33)24-13-16-26(34-2)17-14-24/h4-11,13-14,16-18,21,25H,12,15,19-20H2,1-3H3/t21-,25+/m1/s1
InChIKeyPNFDWADAFLAINR-BWKNWUBXSA-N
MW472.59 g/mol
LogP4.58
Rot. Bonds8

About (3R,6S)-4-(4-methoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-3-methyl-6-(2-phenylethyl)piperazin-2-one

(3R,6S)-4-(4-methoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-3-methyl-6-(2-phenylethyl)piperazin-2-one (PubChem CID 122600783) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is (3R,6S)-4-(4-methoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-3-methyl-6-(2-phenylethyl)piperazin-2-one.

Molecular Properties

Compound Name(3R,6S)-4-(4-methoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-3-methyl-6-(2-phenylethyl)piperazin-2-one
PubChem CID122600783
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name(3R,6S)-4-(4-methoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-3-methyl-6-(2-phenylethyl)piperazin-2-one
SMILESCOc1ccc(C(=O)N2C[C@H](CCc3ccccc3)N(Cc3cccc(OC)c3)C(=O)[C@H]2C)cc1
InChIInChI=1S/C29H32N2O4/c1-21-28(32)31(19-23-10-7-11-27(18-23)35-3)25(15-12-22-8-5-4-6-9-22)20-30(21)29(33)24-13-16-26(34-2)17-14-24/h4-11,13-14,16-18,21,25H,12,15,19-20H2,1-3H3/t21-,25+/m1/s1
InChIKeyPNFDWADAFLAINR-BWKNWUBXSA-N
XLogP4.58
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-4-(4-methoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-3-methyl-6-(2-phenylethyl)piperazin-2-one?
The IUPAC name of (3R,6S)-4-(4-methoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-3-methyl-6-(2-phenylethyl)piperazin-2-one (CID 122600783) is (3R,6S)-4-(4-methoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-3-methyl-6-(2-phenylethyl)piperazin-2-one.
What is the SMILES notation for (3R,6S)-4-(4-methoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-3-methyl-6-(2-phenylethyl)piperazin-2-one?
The canonical SMILES for (3R,6S)-4-(4-methoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-3-methyl-6-(2-phenylethyl)piperazin-2-one is COc1ccc(C(=O)N2C[C@H](CCc3ccccc3)N(Cc3cccc(OC)c3)C(=O)[C@H]2C)cc1.
What is the InChIKey of (3R,6S)-4-(4-methoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-3-methyl-6-(2-phenylethyl)piperazin-2-one?
The InChIKey is PNFDWADAFLAINR-BWKNWUBXSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-21-28(32)31(19-23-10-7-11-27(18-23)35-3)25(15-12-22-8-5-4-6-9-22)20-30(21)29(33)24-13-16-26(34-2)17-14-24/h4-11,13-14,16-18,21,25H,12,15,19-20H2,1-3H3/t21-,25+/m1/s1.
What are the key properties of (3R,6S)-4-(4-methoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-3-methyl-6-(2-phenylethyl)piperazin-2-one?
(3R,6S)-4-(4-methoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-3-methyl-6-(2-phenylethyl)piperazin-2-one has a molecular weight of 472.59 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-4-(4-methoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-3-methyl-6-(2-phenylethyl)piperazin-2-one is sourced from PubChem (CID 122600783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).