(5S,6S)-5-(4-benzylpiperazine-1-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one

C33H39N3O6 — CID 98186477

IUPAC(5S,6S)-5-(4-benzylpiperazine-1-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one
SMILESCOc1ccc(C2[C@@H](C(=O)N3CCN(Cc4ccccc4)CC3)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C33H39N3O6/c1-39-26-12-10-24(11-13-26)31-27(33(38)35-18-16-34(17-19-35)22-23-8-6-5-7-9-23)14-15-30(37)36(31)25-20-28(40-2)32(42-4)29(21-25)41-3/h5-13,20-21,27,31H,14-19,22H2,1-4H3/t27-,31?/m0/s1
InChIKeyDOIHIKVGHHIYGZ-LMUZMDBKSA-N
MW573.69 g/mol
LogP4.55
Rot. Bonds9

About (5S,6S)-5-(4-benzylpiperazine-1-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one

(5S,6S)-5-(4-benzylpiperazine-1-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one (PubChem CID 98186477) has the molecular formula C33H39N3O6 and a molecular weight of 573.69 g/mol. Its IUPAC name is (5S,6S)-5-(4-benzylpiperazine-1-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one.

Molecular Properties

Compound Name(5S,6S)-5-(4-benzylpiperazine-1-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one
PubChem CID98186477
Molecular FormulaC33H39N3O6
Molecular Weight573.69 g/mol
Exact Mass573.28
IUPAC Name(5S,6S)-5-(4-benzylpiperazine-1-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one
SMILESCOc1ccc(C2[C@@H](C(=O)N3CCN(Cc4ccccc4)CC3)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C33H39N3O6/c1-39-26-12-10-24(11-13-26)31-27(33(38)35-18-16-34(17-19-35)22-23-8-6-5-7-9-23)14-15-30(37)36(31)25-20-28(40-2)32(42-4)29(21-25)41-3/h5-13,20-21,27,31H,14-19,22H2,1-4H3/t27-,31?/m0/s1
InChIKeyDOIHIKVGHHIYGZ-LMUZMDBKSA-N
XLogP4.55
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.69
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one
CID 22423060
(2S,3S)-2-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
CID 98186464
(5R,6S)-5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-fluorophenyl)-1-(4-methoxyphenyl)piperidin-2-one
CID 94850263
N-(3-chloro-4-methoxyphenyl)-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
CID 46506178
N-(3-methoxyphenyl)-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
CID 22423048
(2S,3R)-2-(4-methoxyphenyl)-N-(3-methylbutyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
CID 92653117
(5S,6R)-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-5-(4-methylpiperidine-1-carbonyl)piperidin-2-one
CID 25476275
1,6-bis(4-methoxyphenyl)-5-(4-pyridin-2-ylpiperazine-1-carbonyl)piperidin-2-one
CID 15997008
6-(4-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-(4-methoxyphenyl)piperidin-2-one
CID 22422028
6-(4-fluorophenyl)-1-(4-methoxyphenyl)-5-(pyrrolidine-1-carbonyl)piperidin-2-one
CID 53298050
(5R,6S)-5-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-1,6-bis(4-methoxyphenyl)piperidin-2-one
CID 41207711
(2S,3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
CID 98186492

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5-(4-benzylpiperazine-1-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one?
The IUPAC name of (5S,6S)-5-(4-benzylpiperazine-1-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one (CID 98186477) is (5S,6S)-5-(4-benzylpiperazine-1-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one.
What is the SMILES notation for (5S,6S)-5-(4-benzylpiperazine-1-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one?
The canonical SMILES for (5S,6S)-5-(4-benzylpiperazine-1-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one is COc1ccc(C2[C@@H](C(=O)N3CCN(Cc4ccccc4)CC3)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of (5S,6S)-5-(4-benzylpiperazine-1-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one?
The InChIKey is DOIHIKVGHHIYGZ-LMUZMDBKSA-N. The full InChI is InChI=1S/C33H39N3O6/c1-39-26-12-10-24(11-13-26)31-27(33(38)35-18-16-34(17-19-35)22-23-8-6-5-7-9-23)14-15-30(37)36(31)25-20-28(40-2)32(42-4)29(21-25)41-3/h5-13,20-21,27,31H,14-19,22H2,1-4H3/t27-,31?/m0/s1.
What are the key properties of (5S,6S)-5-(4-benzylpiperazine-1-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one?
(5S,6S)-5-(4-benzylpiperazine-1-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one has a molecular weight of 573.69 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5-(4-benzylpiperazine-1-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one is sourced from PubChem (CID 98186477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).