[1-[8-(4-benzoylpiperidin-1-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate

C39H51N3O3 — CID 10282400

IUPAC[1-[8-(4-benzoylpiperidin-1-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCC1(OC(=O)Nc2ccccc2-c2ccccc2)CCN(CCCCCCCCN2CCC(C(=O)c3ccccc3)CC2)CC1
InChIInChI=1S/C39H51N3O3/c1-39(45-38(44)40-36-21-13-12-20-35(36)32-16-8-6-9-17-32)24-30-42(31-25-39)27-15-5-3-2-4-14-26-41-28-22-34(23-29-41)37(43)33-18-10-7-11-19-33/h6-13,16-21,34H,2-5,14-15,22-31H2,1H3,(H,40,44)
InChIKeyHQDWQZAIQDYLRR-UHFFFAOYSA-N
MW609.86 g/mol
LogP8.69
Rot. Bonds14

About [1-[8-(4-benzoylpiperidin-1-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[8-(4-benzoylpiperidin-1-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 10282400) has the molecular formula C39H51N3O3 and a molecular weight of 609.86 g/mol. Its IUPAC name is [1-[8-(4-benzoylpiperidin-1-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[8-(4-benzoylpiperidin-1-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID10282400
Molecular FormulaC39H51N3O3
Molecular Weight609.86 g/mol
Exact Mass609.39
IUPAC Name[1-[8-(4-benzoylpiperidin-1-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCC1(OC(=O)Nc2ccccc2-c2ccccc2)CCN(CCCCCCCCN2CCC(C(=O)c3ccccc3)CC2)CC1
InChIInChI=1S/C39H51N3O3/c1-39(45-38(44)40-36-21-13-12-20-35(36)32-16-8-6-9-17-32)24-30-42(31-25-39)27-15-5-3-2-4-14-26-41-28-22-34(23-29-41)37(43)33-18-10-7-11-19-33/h6-13,16-21,34H,2-5,14-15,22-31H2,1H3,(H,40,44)
InChIKeyHQDWQZAIQDYLRR-UHFFFAOYSA-N
XLogP8.69
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.86
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[8-(4-benzoylpiperidin-1-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[8-(4-benzoylpiperidin-1-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 10282400) is [1-[8-(4-benzoylpiperidin-1-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[8-(4-benzoylpiperidin-1-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[8-(4-benzoylpiperidin-1-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate is CC1(OC(=O)Nc2ccccc2-c2ccccc2)CCN(CCCCCCCCN2CCC(C(=O)c3ccccc3)CC2)CC1.
What is the InChIKey of [1-[8-(4-benzoylpiperidin-1-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is HQDWQZAIQDYLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N3O3/c1-39(45-38(44)40-36-21-13-12-20-35(36)32-16-8-6-9-17-32)24-30-42(31-25-39)27-15-5-3-2-4-14-26-41-28-22-34(23-29-41)37(43)33-18-10-7-11-19-33/h6-13,16-21,34H,2-5,14-15,22-31H2,1H3,(H,40,44).
What are the key properties of [1-[8-(4-benzoylpiperidin-1-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[8-(4-benzoylpiperidin-1-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 609.86 g/mol, XLogP of 8.69, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[8-(4-benzoylpiperidin-1-yl)octyl]-4-methylpiperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 10282400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).