[8-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]spiro[2,3-dihydro-1H-quinoline-4,1'-cycloundecane]-3-yl]boronic acid

C32H46BN3O3 — CID 163578453

IUPAC[8-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]spiro[2,3-dihydro-1H-quinoline-4,1'-cycloundecane]-3-yl]boronic acid
SMILESNCc1cccc(C2CCN(C(=O)c3cccc4c3NCC(B(O)O)C43CCCCCCCCCC3)CC2)c1
InChIInChI=1S/C32H46BN3O3/c34-22-24-11-9-12-26(21-24)25-15-19-36(20-16-25)31(37)27-13-10-14-28-30(27)35-23-29(33(38)39)32(28)17-7-5-3-1-2-4-6-8-18-32/h9-14,21,25,29,35,38-39H,1-8,15-20,22-23,34H2
InChIKeyGFNVDXZMARIVMS-UHFFFAOYSA-N
MW531.55 g/mol
LogP5.59
Rot. Bonds4

About [8-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]spiro[2,3-dihydro-1H-quinoline-4,1'-cycloundecane]-3-yl]boronic acid

[8-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]spiro[2,3-dihydro-1H-quinoline-4,1'-cycloundecane]-3-yl]boronic acid (PubChem CID 163578453) has the molecular formula C32H46BN3O3 and a molecular weight of 531.55 g/mol. Its IUPAC name is [8-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]spiro[2,3-dihydro-1H-quinoline-4,1'-cycloundecane]-3-yl]boronic acid.

Molecular Properties

Compound Name[8-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]spiro[2,3-dihydro-1H-quinoline-4,1'-cycloundecane]-3-yl]boronic acid
PubChem CID163578453
Molecular FormulaC32H46BN3O3
Molecular Weight531.55 g/mol
Exact Mass531.36
IUPAC Name[8-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]spiro[2,3-dihydro-1H-quinoline-4,1'-cycloundecane]-3-yl]boronic acid
SMILESNCc1cccc(C2CCN(C(=O)c3cccc4c3NCC(B(O)O)C43CCCCCCCCCC3)CC2)c1
InChIInChI=1S/C32H46BN3O3/c34-22-24-11-9-12-26(21-24)25-15-19-36(20-16-25)31(37)27-13-10-14-28-30(27)35-23-29(33(38)39)32(28)17-7-5-3-1-2-4-6-8-18-32/h9-14,21,25,29,35,38-39H,1-8,15-20,22-23,34H2
InChIKeyGFNVDXZMARIVMS-UHFFFAOYSA-N
XLogP5.59
TPSA98.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.55
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]spiro[2,3-dihydro-1H-quinoline-4,1'-cycloundecane]-3-yl]boronic acid?
The IUPAC name of [8-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]spiro[2,3-dihydro-1H-quinoline-4,1'-cycloundecane]-3-yl]boronic acid (CID 163578453) is [8-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]spiro[2,3-dihydro-1H-quinoline-4,1'-cycloundecane]-3-yl]boronic acid.
What is the SMILES notation for [8-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]spiro[2,3-dihydro-1H-quinoline-4,1'-cycloundecane]-3-yl]boronic acid?
The canonical SMILES for [8-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]spiro[2,3-dihydro-1H-quinoline-4,1'-cycloundecane]-3-yl]boronic acid is NCc1cccc(C2CCN(C(=O)c3cccc4c3NCC(B(O)O)C43CCCCCCCCCC3)CC2)c1.
What is the InChIKey of [8-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]spiro[2,3-dihydro-1H-quinoline-4,1'-cycloundecane]-3-yl]boronic acid?
The InChIKey is GFNVDXZMARIVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46BN3O3/c34-22-24-11-9-12-26(21-24)25-15-19-36(20-16-25)31(37)27-13-10-14-28-30(27)35-23-29(33(38)39)32(28)17-7-5-3-1-2-4-6-8-18-32/h9-14,21,25,29,35,38-39H,1-8,15-20,22-23,34H2.
What are the key properties of [8-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]spiro[2,3-dihydro-1H-quinoline-4,1'-cycloundecane]-3-yl]boronic acid?
[8-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]spiro[2,3-dihydro-1H-quinoline-4,1'-cycloundecane]-3-yl]boronic acid has a molecular weight of 531.55 g/mol, XLogP of 5.59, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]spiro[2,3-dihydro-1H-quinoline-4,1'-cycloundecane]-3-yl]boronic acid is sourced from PubChem (CID 163578453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).