[(4R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate

C29H33N3O3 — CID 45137554

IUPAC[(4R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate
SMILESCOc1ccc(N2CCN(C3CNCC[C@H]3OC(=O)c3cccc(-c4ccccc4)c3)CC2)cc1
InChIInChI=1S/C29H33N3O3/c1-34-26-12-10-25(11-13-26)31-16-18-32(19-17-31)27-21-30-15-14-28(27)35-29(33)24-9-5-8-23(20-24)22-6-3-2-4-7-22/h2-13,20,27-28,30H,14-19,21H2,1H3/t27?,28-/m1/s1
InChIKeyTXTUTQHIJXOUKH-PLYLYKGUSA-N
MW471.60 g/mol
LogP4.07
Rot. Bonds6

About [(4R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate

[(4R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate (PubChem CID 45137554) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is [(4R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate.

Molecular Properties

Compound Name[(4R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate
PubChem CID45137554
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name[(4R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate
SMILESCOc1ccc(N2CCN(C3CNCC[C@H]3OC(=O)c3cccc(-c4ccccc4)c3)CC2)cc1
InChIInChI=1S/C29H33N3O3/c1-34-26-12-10-25(11-13-26)31-16-18-32(19-17-31)27-21-30-15-14-28(27)35-29(33)24-9-5-8-23(20-24)22-6-3-2-4-7-22/h2-13,20,27-28,30H,14-19,21H2,1H3/t27?,28-/m1/s1
InChIKeyTXTUTQHIJXOUKH-PLYLYKGUSA-N
XLogP4.07
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[(4R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate
CID 45137552
[(4R)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] naphthalene-1-carboxylate
CID 45137551
[(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate
CID 45137115
[(3R,4R)-1-[(3-methoxyphenyl)carbamoyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-3-yl] naphthalene-2-carboxylate
CID 45136976
[(3S,4S)-4-phenylpiperidin-3-yl] 4-(4-methoxyphenyl)benzoate
CID 59674874
[(3R,4R)-1-[(4-fluorophenyl)carbamoyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 4-phenoxybenzoate
CID 45137713
(3S,4S)-4-[4-(4-phenylphenyl)piperazin-1-yl]pyrrolidin-3-ol
CID 87937359
1-(4-methoxyphenyl)-4-piperidin-4-ylpiperazine;dihydrochloride
CID 175654296
1-(4-methoxyphenyl)-4-[(3R)-piperidin-3-yl]piperazine
CID 94678404
[4-(4-methoxyphenyl)piperazin-1-yl]-(2-phenylphenyl)methanone
CID 2948850
4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
CID 4798798
[(3R,4R)-1-[(3,5-dichlorophenyl)carbamoyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenoxybenzoate
CID 45137875

Frequently Asked Questions

What is the IUPAC name of [(4R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate?
The IUPAC name of [(4R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate (CID 45137554) is [(4R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate.
What is the SMILES notation for [(4R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate?
The canonical SMILES for [(4R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate is COc1ccc(N2CCN(C3CNCC[C@H]3OC(=O)c3cccc(-c4ccccc4)c3)CC2)cc1.
What is the InChIKey of [(4R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate?
The InChIKey is TXTUTQHIJXOUKH-PLYLYKGUSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-34-26-12-10-25(11-13-26)31-16-18-32(19-17-31)27-21-30-15-14-28(27)35-29(33)24-9-5-8-23(20-24)22-6-3-2-4-7-22/h2-13,20,27-28,30H,14-19,21H2,1H3/t27?,28-/m1/s1.
What are the key properties of [(4R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate?
[(4R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate has a molecular weight of 471.60 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate is sourced from PubChem (CID 45137554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).