[2-[1-[4-[[4-(4-cyanophenyl)benzoyl]amino]butyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate

C35H39N3O3 — CID 10166108

IUPAC[2-[1-[4-[[4-(4-cyanophenyl)benzoyl]amino]butyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
SMILESCC(=O)Oc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)ccc2c1CCCC2
InChIInChI=1S/C35H39N3O3/c1-25(39)41-34-32-7-3-2-6-29(32)16-17-33(34)30-18-22-38(23-19-30)21-5-4-20-37-35(40)31-14-12-28(13-15-31)27-10-8-26(24-36)9-11-27/h8-17,30H,2-7,18-23H2,1H3,(H,37,40)
InChIKeyIQLPYFRLQPUQEM-UHFFFAOYSA-N
MW549.72 g/mol
LogP6.42
Rot. Bonds9

About [2-[1-[4-[[4-(4-cyanophenyl)benzoyl]amino]butyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate

[2-[1-[4-[[4-(4-cyanophenyl)benzoyl]amino]butyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate (PubChem CID 10166108) has the molecular formula C35H39N3O3 and a molecular weight of 549.72 g/mol. Its IUPAC name is [2-[1-[4-[[4-(4-cyanophenyl)benzoyl]amino]butyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[2-[1-[4-[[4-(4-cyanophenyl)benzoyl]amino]butyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
PubChem CID10166108
Molecular FormulaC35H39N3O3
Molecular Weight549.72 g/mol
Exact Mass549.30
IUPAC Name[2-[1-[4-[[4-(4-cyanophenyl)benzoyl]amino]butyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
SMILESCC(=O)Oc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)ccc2c1CCCC2
InChIInChI=1S/C35H39N3O3/c1-25(39)41-34-32-7-3-2-6-29(32)16-17-33(34)30-18-22-38(23-19-30)21-5-4-20-37-35(40)31-14-12-28(13-15-31)27-10-8-26(24-36)9-11-27/h8-17,30H,2-7,18-23H2,1H3,(H,37,40)
InChIKeyIQLPYFRLQPUQEM-UHFFFAOYSA-N
XLogP6.42
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[4-[[4-(4-cyanophenyl)benzoyl]amino]butyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate?
The IUPAC name of [2-[1-[4-[[4-(4-cyanophenyl)benzoyl]amino]butyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate (CID 10166108) is [2-[1-[4-[[4-(4-cyanophenyl)benzoyl]amino]butyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [2-[1-[4-[[4-(4-cyanophenyl)benzoyl]amino]butyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate?
The canonical SMILES for [2-[1-[4-[[4-(4-cyanophenyl)benzoyl]amino]butyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate is CC(=O)Oc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)ccc2c1CCCC2.
What is the InChIKey of [2-[1-[4-[[4-(4-cyanophenyl)benzoyl]amino]butyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate?
The InChIKey is IQLPYFRLQPUQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O3/c1-25(39)41-34-32-7-3-2-6-29(32)16-17-33(34)30-18-22-38(23-19-30)21-5-4-20-37-35(40)31-14-12-28(13-15-31)27-10-8-26(24-36)9-11-27/h8-17,30H,2-7,18-23H2,1H3,(H,37,40).
What are the key properties of [2-[1-[4-[[4-(4-cyanophenyl)benzoyl]amino]butyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate?
[2-[1-[4-[[4-(4-cyanophenyl)benzoyl]amino]butyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate has a molecular weight of 549.72 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[4-[[4-(4-cyanophenyl)benzoyl]amino]butyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 10166108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).