1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyrimidin-2-ylethanone

C29H34N4O3 — CID 67289879

IUPAC1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyrimidin-2-ylethanone
SMILESCOc1ccc(N2CCN(C(=O)Cc3ncccn3)C(Cc3ccccc3)C2)cc1OC1CCCC1
InChIInChI=1S/C29H34N4O3/c1-35-26-13-12-23(19-27(26)36-25-10-5-6-11-25)32-16-17-33(29(34)20-28-30-14-7-15-31-28)24(21-32)18-22-8-3-2-4-9-22/h2-4,7-9,12-15,19,24-25H,5-6,10-11,16-18,20-21H2,1H3
InChIKeyNKNPRDUKHULSSO-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.31
Rot. Bonds8

About 1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyrimidin-2-ylethanone

1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyrimidin-2-ylethanone (PubChem CID 67289879) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyrimidin-2-ylethanone.

Molecular Properties

Compound Name1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyrimidin-2-ylethanone
PubChem CID67289879
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyrimidin-2-ylethanone
SMILESCOc1ccc(N2CCN(C(=O)Cc3ncccn3)C(Cc3ccccc3)C2)cc1OC1CCCC1
InChIInChI=1S/C29H34N4O3/c1-35-26-13-12-23(19-27(26)36-25-10-5-6-11-25)32-16-17-33(29(34)20-28-30-14-7-15-31-28)24(21-32)18-22-8-3-2-4-9-22/h2-4,7-9,12-15,19,24-25H,5-6,10-11,16-18,20-21H2,1H3
InChIKeyNKNPRDUKHULSSO-UHFFFAOYSA-N
XLogP4.31
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyrimidin-2-ylethanone?
The IUPAC name of 1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyrimidin-2-ylethanone (CID 67289879) is 1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyrimidin-2-ylethanone.
What is the SMILES notation for 1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyrimidin-2-ylethanone?
The canonical SMILES for 1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyrimidin-2-ylethanone is COc1ccc(N2CCN(C(=O)Cc3ncccn3)C(Cc3ccccc3)C2)cc1OC1CCCC1.
What is the InChIKey of 1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyrimidin-2-ylethanone?
The InChIKey is NKNPRDUKHULSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-35-26-13-12-23(19-27(26)36-25-10-5-6-11-25)32-16-17-33(29(34)20-28-30-14-7-15-31-28)24(21-32)18-22-8-3-2-4-9-22/h2-4,7-9,12-15,19,24-25H,5-6,10-11,16-18,20-21H2,1H3.
What are the key properties of 1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyrimidin-2-ylethanone?
1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyrimidin-2-ylethanone has a molecular weight of 486.62 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-2-pyrimidin-2-ylethanone is sourced from PubChem (CID 67289879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).