oxetan-2-yl-[4-(4-spiro[2,4-dihydro-1H-quinoline-3,1'-cycloundecane]-2-ylbenzoyl)piperazin-1-yl]methanone

C34H45N3O3 — CID 166649885

IUPACoxetan-2-yl-[4-(4-spiro[2,4-dihydro-1H-quinoline-3,1'-cycloundecane]-2-ylbenzoyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(C2Nc3ccccc3CC23CCCCCCCCCC3)cc1)N1CCN(C(=O)C2CCO2)CC1
InChIInChI=1S/C34H45N3O3/c38-32(36-20-22-37(23-21-36)33(39)30-17-24-40-30)27-15-13-26(14-16-27)31-34(25-28-11-7-8-12-29(28)35-31)18-9-5-3-1-2-4-6-10-19-34/h7-8,11-16,30-31,35H,1-6,9-10,17-25H2
InChIKeyVQDLPCTZGZBPTC-UHFFFAOYSA-N
MW543.75 g/mol
LogP6.37
Rot. Bonds3

About oxetan-2-yl-[4-(4-spiro[2,4-dihydro-1H-quinoline-3,1'-cycloundecane]-2-ylbenzoyl)piperazin-1-yl]methanone

oxetan-2-yl-[4-(4-spiro[2,4-dihydro-1H-quinoline-3,1'-cycloundecane]-2-ylbenzoyl)piperazin-1-yl]methanone (PubChem CID 166649885) has the molecular formula C34H45N3O3 and a molecular weight of 543.75 g/mol. Its IUPAC name is oxetan-2-yl-[4-(4-spiro[2,4-dihydro-1H-quinoline-3,1'-cycloundecane]-2-ylbenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Nameoxetan-2-yl-[4-(4-spiro[2,4-dihydro-1H-quinoline-3,1'-cycloundecane]-2-ylbenzoyl)piperazin-1-yl]methanone
PubChem CID166649885
Molecular FormulaC34H45N3O3
Molecular Weight543.75 g/mol
Exact Mass543.35
IUPAC Nameoxetan-2-yl-[4-(4-spiro[2,4-dihydro-1H-quinoline-3,1'-cycloundecane]-2-ylbenzoyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(C2Nc3ccccc3CC23CCCCCCCCCC3)cc1)N1CCN(C(=O)C2CCO2)CC1
InChIInChI=1S/C34H45N3O3/c38-32(36-20-22-37(23-21-36)33(39)30-17-24-40-30)27-15-13-26(14-16-27)31-34(25-28-11-7-8-12-29(28)35-31)18-9-5-3-1-2-4-6-10-19-34/h7-8,11-16,30-31,35H,1-6,9-10,17-25H2
InChIKeyVQDLPCTZGZBPTC-UHFFFAOYSA-N
XLogP6.37
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.75
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

oxolan-2-yl-[4-(4-phenylbenzoyl)piperazin-1-yl]methanone
CID 4782471
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CID 155197019
[4-[4-(1-methylspiro[2H-indazole-3,1'-cyclononane]-6-yl)benzoyl]piperazin-1-yl]-(oxetan-2-yl)methanone
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CID 86272765
1'-(oxetane-2-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one
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CID 4878720
oxolan-2-yl(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)methanone
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1'-(oxolane-2-carbonyl)spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one
CID 70753038
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(oxolan-2-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of oxetan-2-yl-[4-(4-spiro[2,4-dihydro-1H-quinoline-3,1'-cycloundecane]-2-ylbenzoyl)piperazin-1-yl]methanone?
The IUPAC name of oxetan-2-yl-[4-(4-spiro[2,4-dihydro-1H-quinoline-3,1'-cycloundecane]-2-ylbenzoyl)piperazin-1-yl]methanone (CID 166649885) is oxetan-2-yl-[4-(4-spiro[2,4-dihydro-1H-quinoline-3,1'-cycloundecane]-2-ylbenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for oxetan-2-yl-[4-(4-spiro[2,4-dihydro-1H-quinoline-3,1'-cycloundecane]-2-ylbenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for oxetan-2-yl-[4-(4-spiro[2,4-dihydro-1H-quinoline-3,1'-cycloundecane]-2-ylbenzoyl)piperazin-1-yl]methanone is O=C(c1ccc(C2Nc3ccccc3CC23CCCCCCCCCC3)cc1)N1CCN(C(=O)C2CCO2)CC1.
What is the InChIKey of oxetan-2-yl-[4-(4-spiro[2,4-dihydro-1H-quinoline-3,1'-cycloundecane]-2-ylbenzoyl)piperazin-1-yl]methanone?
The InChIKey is VQDLPCTZGZBPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O3/c38-32(36-20-22-37(23-21-36)33(39)30-17-24-40-30)27-15-13-26(14-16-27)31-34(25-28-11-7-8-12-29(28)35-31)18-9-5-3-1-2-4-6-10-19-34/h7-8,11-16,30-31,35H,1-6,9-10,17-25H2.
What are the key properties of oxetan-2-yl-[4-(4-spiro[2,4-dihydro-1H-quinoline-3,1'-cycloundecane]-2-ylbenzoyl)piperazin-1-yl]methanone?
oxetan-2-yl-[4-(4-spiro[2,4-dihydro-1H-quinoline-3,1'-cycloundecane]-2-ylbenzoyl)piperazin-1-yl]methanone has a molecular weight of 543.75 g/mol, XLogP of 6.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-2-yl-[4-(4-spiro[2,4-dihydro-1H-quinoline-3,1'-cycloundecane]-2-ylbenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 166649885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).