2-benzyl-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one

C33H33N3O2 — CID 101463150

IUPAC2-benzyl-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
SMILESCCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C33H33N3O2/c1-5-34-28-18-30-26(16-21(28)3)33(27-17-22(4)29(35-6-2)19-31(27)38-30)25-15-11-10-14-24(25)32(37)36(33)20-23-12-8-7-9-13-23/h7-19,34-35H,5-6,20H2,1-4H3
InChIKeyNEZFUZDDEWJFHF-UHFFFAOYSA-N
MW503.65 g/mol
LogP7.22
Rot. Bonds6

About 2-benzyl-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one

2-benzyl-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 101463150) has the molecular formula C33H33N3O2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 2-benzyl-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2-benzyl-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
PubChem CID101463150
Molecular FormulaC33H33N3O2
Molecular Weight503.65 g/mol
Exact Mass503.26
IUPAC Name2-benzyl-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
SMILESCCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C33H33N3O2/c1-5-34-28-18-30-26(16-21(28)3)33(27-17-22(4)29(35-6-2)19-31(27)38-30)25-15-11-10-14-24(25)32(37)36(33)20-23-12-8-7-9-13-23/h7-19,34-35H,5-6,20H2,1-4H3
InChIKeyNEZFUZDDEWJFHF-UHFFFAOYSA-N
XLogP7.22
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one?
The IUPAC name of 2-benzyl-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one (CID 101463150) is 2-benzyl-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one.
What is the SMILES notation for 2-benzyl-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one?
The canonical SMILES for 2-benzyl-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one is CCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one?
The InChIKey is NEZFUZDDEWJFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O2/c1-5-34-28-18-30-26(16-21(28)3)33(27-17-22(4)29(35-6-2)19-31(27)38-30)25-15-11-10-14-24(25)32(37)36(33)20-23-12-8-7-9-13-23/h7-19,34-35H,5-6,20H2,1-4H3.
What are the key properties of 2-benzyl-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one?
2-benzyl-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 503.65 g/mol, XLogP of 7.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 101463150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).