[(3R)-1-[1-(anthracene-9-carbonyl)piperidin-4-yl]piperidin-3-yl]-(2-ethylpiperazin-1-yl)methanone

C32H40N4O2 — CID 23589178

IUPAC[(3R)-1-[1-(anthracene-9-carbonyl)piperidin-4-yl]piperidin-3-yl]-(2-ethylpiperazin-1-yl)methanone
SMILESCCC1CNCCN1C(=O)[C@@H]1CCCN(C2CCN(C(=O)c3c4ccccc4cc4ccccc34)CC2)C1
InChIInChI=1S/C32H40N4O2/c1-2-26-21-33-15-19-36(26)31(37)25-10-7-16-35(22-25)27-13-17-34(18-14-27)32(38)30-28-11-5-3-8-23(28)20-24-9-4-6-12-29(24)30/h3-6,8-9,11-12,20,25-27,33H,2,7,10,13-19,21-22H2,1H3/t25-,26?/m1/s1
InChIKeyPXYHRJONSBTRFM-DCWQJPKNSA-N
MW512.70 g/mol
LogP4.52
Rot. Bonds4

About [(3R)-1-[1-(anthracene-9-carbonyl)piperidin-4-yl]piperidin-3-yl]-(2-ethylpiperazin-1-yl)methanone

[(3R)-1-[1-(anthracene-9-carbonyl)piperidin-4-yl]piperidin-3-yl]-(2-ethylpiperazin-1-yl)methanone (PubChem CID 23589178) has the molecular formula C32H40N4O2 and a molecular weight of 512.70 g/mol. Its IUPAC name is [(3R)-1-[1-(anthracene-9-carbonyl)piperidin-4-yl]piperidin-3-yl]-(2-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3R)-1-[1-(anthracene-9-carbonyl)piperidin-4-yl]piperidin-3-yl]-(2-ethylpiperazin-1-yl)methanone
PubChem CID23589178
Molecular FormulaC32H40N4O2
Molecular Weight512.70 g/mol
Exact Mass512.32
IUPAC Name[(3R)-1-[1-(anthracene-9-carbonyl)piperidin-4-yl]piperidin-3-yl]-(2-ethylpiperazin-1-yl)methanone
SMILESCCC1CNCCN1C(=O)[C@@H]1CCCN(C2CCN(C(=O)c3c4ccccc4cc4ccccc34)CC2)C1
InChIInChI=1S/C32H40N4O2/c1-2-26-21-33-15-19-36(26)31(37)25-10-7-16-35(22-25)27-13-17-34(18-14-27)32(38)30-28-11-5-3-8-23(28)20-24-9-4-6-12-29(24)30/h3-6,8-9,11-12,20,25-27,33H,2,7,10,13-19,21-22H2,1H3/t25-,26?/m1/s1
InChIKeyPXYHRJONSBTRFM-DCWQJPKNSA-N
XLogP4.52
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.70
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[1-(anthracene-9-carbonyl)piperidin-4-yl]piperidin-3-yl]-(2-ethylpiperazin-1-yl)methanone?
The IUPAC name of [(3R)-1-[1-(anthracene-9-carbonyl)piperidin-4-yl]piperidin-3-yl]-(2-ethylpiperazin-1-yl)methanone (CID 23589178) is [(3R)-1-[1-(anthracene-9-carbonyl)piperidin-4-yl]piperidin-3-yl]-(2-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3R)-1-[1-(anthracene-9-carbonyl)piperidin-4-yl]piperidin-3-yl]-(2-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [(3R)-1-[1-(anthracene-9-carbonyl)piperidin-4-yl]piperidin-3-yl]-(2-ethylpiperazin-1-yl)methanone is CCC1CNCCN1C(=O)[C@@H]1CCCN(C2CCN(C(=O)c3c4ccccc4cc4ccccc34)CC2)C1.
What is the InChIKey of [(3R)-1-[1-(anthracene-9-carbonyl)piperidin-4-yl]piperidin-3-yl]-(2-ethylpiperazin-1-yl)methanone?
The InChIKey is PXYHRJONSBTRFM-DCWQJPKNSA-N. The full InChI is InChI=1S/C32H40N4O2/c1-2-26-21-33-15-19-36(26)31(37)25-10-7-16-35(22-25)27-13-17-34(18-14-27)32(38)30-28-11-5-3-8-23(28)20-24-9-4-6-12-29(24)30/h3-6,8-9,11-12,20,25-27,33H,2,7,10,13-19,21-22H2,1H3/t25-,26?/m1/s1.
What are the key properties of [(3R)-1-[1-(anthracene-9-carbonyl)piperidin-4-yl]piperidin-3-yl]-(2-ethylpiperazin-1-yl)methanone?
[(3R)-1-[1-(anthracene-9-carbonyl)piperidin-4-yl]piperidin-3-yl]-(2-ethylpiperazin-1-yl)methanone has a molecular weight of 512.70 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[1-(anthracene-9-carbonyl)piperidin-4-yl]piperidin-3-yl]-(2-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 23589178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).