2'-benzyl-5',5'-dimethyl-8'a-phenylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one

C26H29NO3 — CID 135194847

IUPAC2'-benzyl-5',5'-dimethyl-8'a-phenylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one
SMILESCC1(C)C2=CCN(Cc3ccccc3)C(=O)C2(c2ccccc2)CCC12OCCO2
InChIInChI=1S/C26H29NO3/c1-24(2)22-13-16-27(19-20-9-5-3-6-10-20)23(28)25(22,21-11-7-4-8-12-21)14-15-26(24)29-17-18-30-26/h3-13H,14-19H2,1-2H3
InChIKeyMBBSIMZDKJLRSI-UHFFFAOYSA-N
MW403.52 g/mol
LogP4.46
Rot. Bonds3

About 2'-benzyl-5',5'-dimethyl-8'a-phenylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one

2'-benzyl-5',5'-dimethyl-8'a-phenylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one (PubChem CID 135194847) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is 2'-benzyl-5',5'-dimethyl-8'a-phenylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one.

Molecular Properties

Compound Name2'-benzyl-5',5'-dimethyl-8'a-phenylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one
PubChem CID135194847
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name2'-benzyl-5',5'-dimethyl-8'a-phenylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one
SMILESCC1(C)C2=CCN(Cc3ccccc3)C(=O)C2(c2ccccc2)CCC12OCCO2
InChIInChI=1S/C26H29NO3/c1-24(2)22-13-16-27(19-20-9-5-3-6-10-20)23(28)25(22,21-11-7-4-8-12-21)14-15-26(24)29-17-18-30-26/h3-13H,14-19H2,1-2H3
InChIKeyMBBSIMZDKJLRSI-UHFFFAOYSA-N
XLogP4.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2'-benzyl-5',5'-dimethyl-8'a-phenylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one?
The IUPAC name of 2'-benzyl-5',5'-dimethyl-8'a-phenylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one (CID 135194847) is 2'-benzyl-5',5'-dimethyl-8'a-phenylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one.
What is the SMILES notation for 2'-benzyl-5',5'-dimethyl-8'a-phenylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one?
The canonical SMILES for 2'-benzyl-5',5'-dimethyl-8'a-phenylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one is CC1(C)C2=CCN(Cc3ccccc3)C(=O)C2(c2ccccc2)CCC12OCCO2.
What is the InChIKey of 2'-benzyl-5',5'-dimethyl-8'a-phenylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one?
The InChIKey is MBBSIMZDKJLRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO3/c1-24(2)22-13-16-27(19-20-9-5-3-6-10-20)23(28)25(22,21-11-7-4-8-12-21)14-15-26(24)29-17-18-30-26/h3-13H,14-19H2,1-2H3.
What are the key properties of 2'-benzyl-5',5'-dimethyl-8'a-phenylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one?
2'-benzyl-5',5'-dimethyl-8'a-phenylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one has a molecular weight of 403.52 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-benzyl-5',5'-dimethyl-8'a-phenylspiro[1,3-dioxolane-2,6'-7,8-dihydro-3H-isoquinoline]-1'-one is sourced from PubChem (CID 135194847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).