[4-[4-(anthracene-9-carbonyl)piperazin-1-yl]piperidin-1-yl]-cyclohexylmethanone

C31H37N3O2 — CID 46880209

IUPAC[4-[4-(anthracene-9-carbonyl)piperazin-1-yl]piperidin-1-yl]-cyclohexylmethanone
SMILESO=C(c1c2ccccc2cc2ccccc12)N1CCN(C2CCN(C(=O)C3CCCCC3)CC2)CC1
InChIInChI=1S/C31H37N3O2/c35-30(23-8-2-1-3-9-23)33-16-14-26(15-17-33)32-18-20-34(21-19-32)31(36)29-27-12-6-4-10-24(27)22-25-11-5-7-13-28(25)29/h4-7,10-13,22-23,26H,1-3,8-9,14-21H2
InChIKeyHFLMAGRECQLDDB-UHFFFAOYSA-N
MW483.66 g/mol
LogP5.32
Rot. Bonds3

About [4-[4-(anthracene-9-carbonyl)piperazin-1-yl]piperidin-1-yl]-cyclohexylmethanone

[4-[4-(anthracene-9-carbonyl)piperazin-1-yl]piperidin-1-yl]-cyclohexylmethanone (PubChem CID 46880209) has the molecular formula C31H37N3O2 and a molecular weight of 483.66 g/mol. Its IUPAC name is [4-[4-(anthracene-9-carbonyl)piperazin-1-yl]piperidin-1-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[4-[4-(anthracene-9-carbonyl)piperazin-1-yl]piperidin-1-yl]-cyclohexylmethanone
PubChem CID46880209
Molecular FormulaC31H37N3O2
Molecular Weight483.66 g/mol
Exact Mass483.29
IUPAC Name[4-[4-(anthracene-9-carbonyl)piperazin-1-yl]piperidin-1-yl]-cyclohexylmethanone
SMILESO=C(c1c2ccccc2cc2ccccc12)N1CCN(C2CCN(C(=O)C3CCCCC3)CC2)CC1
InChIInChI=1S/C31H37N3O2/c35-30(23-8-2-1-3-9-23)33-16-14-26(15-17-33)32-18-20-34(21-19-32)31(36)29-27-12-6-4-10-24(27)22-25-11-5-7-13-28(25)29/h4-7,10-13,22-23,26H,1-3,8-9,14-21H2
InChIKeyHFLMAGRECQLDDB-UHFFFAOYSA-N
XLogP5.32
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[1-[1-(anthracene-9-carbonyl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 22263076
[1-[1-(anthracene-9-carbonyl)piperidin-4-yl]piperidin-3-yl]-(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 22263182
anthracen-9-yl-(4-piperidin-1-ylpiperidin-1-yl)methanone;N,N-diethylformamide
CID 143762942
(3R)-1-[1-(anthracene-9-carbonyl)piperidin-4-yl]-N-cyclobutylpiperidine-3-carboxamide
CID 10174028
(3S)-1-[1-(anthracene-9-carbonyl)piperidin-4-yl]-N,N-diethylpiperidine-3-carboxamide
CID 25124946
3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-2H-isoquinolin-1-one
CID 36513690
1-[1-(anthracene-9-carbonyl)piperidin-4-yl]-N-ethyl-N-phenylpiperidine-3-carboxamide
CID 87953121
1-[1-(anthracene-9-carbonyl)piperidin-4-yl]-N-(2-cyanoethyl)-N-cyclopropylpiperidine-3-carboxamide
CID 91164144
cyclobutyl-(4-cycloheptylpiperazin-1-yl)methanone
CID 113074947
[(3R)-1-[1-(anthracene-9-carbonyl)piperidin-4-yl]piperidin-3-yl]-(2-ethylpiperazin-1-yl)methanone
CID 23589178
9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-2-methyl-1,3,9-triazaspiro[4.5]decan-4-one
CID 59373281
azepan-1-yl-[1-(naphthalene-1-carbonyl)piperidin-4-yl]methanone
CID 27659108

Frequently Asked Questions

What is the IUPAC name of [4-[4-(anthracene-9-carbonyl)piperazin-1-yl]piperidin-1-yl]-cyclohexylmethanone?
The IUPAC name of [4-[4-(anthracene-9-carbonyl)piperazin-1-yl]piperidin-1-yl]-cyclohexylmethanone (CID 46880209) is [4-[4-(anthracene-9-carbonyl)piperazin-1-yl]piperidin-1-yl]-cyclohexylmethanone.
What is the SMILES notation for [4-[4-(anthracene-9-carbonyl)piperazin-1-yl]piperidin-1-yl]-cyclohexylmethanone?
The canonical SMILES for [4-[4-(anthracene-9-carbonyl)piperazin-1-yl]piperidin-1-yl]-cyclohexylmethanone is O=C(c1c2ccccc2cc2ccccc12)N1CCN(C2CCN(C(=O)C3CCCCC3)CC2)CC1.
What is the InChIKey of [4-[4-(anthracene-9-carbonyl)piperazin-1-yl]piperidin-1-yl]-cyclohexylmethanone?
The InChIKey is HFLMAGRECQLDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O2/c35-30(23-8-2-1-3-9-23)33-16-14-26(15-17-33)32-18-20-34(21-19-32)31(36)29-27-12-6-4-10-24(27)22-25-11-5-7-13-28(25)29/h4-7,10-13,22-23,26H,1-3,8-9,14-21H2.
What are the key properties of [4-[4-(anthracene-9-carbonyl)piperazin-1-yl]piperidin-1-yl]-cyclohexylmethanone?
[4-[4-(anthracene-9-carbonyl)piperazin-1-yl]piperidin-1-yl]-cyclohexylmethanone has a molecular weight of 483.66 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(anthracene-9-carbonyl)piperazin-1-yl]piperidin-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 46880209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).