6-methyl-2-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione

C32H33BN2O5 — CID 70938342

IUPAC6-methyl-2-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(c2ccc(OCc3ccc(CN4CCC5(C=Cc6ccccc65)CC4)cc3)cc2)OC(=O)C1
InChIInChI=1S/C32H33BN2O5/c1-34-21-30(36)39-33(40-31(37)22-34)27-10-12-28(13-11-27)38-23-25-8-6-24(7-9-25)20-35-18-16-32(17-19-35)15-14-26-4-2-3-5-29(26)32/h2-15H,16-23H2,1H3
InChIKeyDUTKJFVGWALBKN-UHFFFAOYSA-N
MW536.44 g/mol
LogP3.55
Rot. Bonds6

About 6-methyl-2-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione

6-methyl-2-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 70938342) has the molecular formula C32H33BN2O5 and a molecular weight of 536.44 g/mol. Its IUPAC name is 6-methyl-2-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name6-methyl-2-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID70938342
Molecular FormulaC32H33BN2O5
Molecular Weight536.44 g/mol
Exact Mass536.25
IUPAC Name6-methyl-2-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(c2ccc(OCc3ccc(CN4CCC5(C=Cc6ccccc65)CC4)cc3)cc2)OC(=O)C1
InChIInChI=1S/C32H33BN2O5/c1-34-21-30(36)39-33(40-31(37)22-34)27-10-12-28(13-11-27)38-23-25-8-6-24(7-9-25)20-35-18-16-32(17-19-35)15-14-26-4-2-3-5-29(26)32/h2-15H,16-23H2,1H3
InChIKeyDUTKJFVGWALBKN-UHFFFAOYSA-N
XLogP3.55
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 6-methyl-2-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 6-methyl-2-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione (CID 70938342) is 6-methyl-2-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 6-methyl-2-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 6-methyl-2-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione is CN1CC(=O)OB(c2ccc(OCc3ccc(CN4CCC5(C=Cc6ccccc65)CC4)cc3)cc2)OC(=O)C1.
What is the InChIKey of 6-methyl-2-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is DUTKJFVGWALBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33BN2O5/c1-34-21-30(36)39-33(40-31(37)22-34)27-10-12-28(13-11-27)38-23-25-8-6-24(7-9-25)20-35-18-16-32(17-19-35)15-14-26-4-2-3-5-29(26)32/h2-15H,16-23H2,1H3.
What are the key properties of 6-methyl-2-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione?
6-methyl-2-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 536.44 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 70938342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).