N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]formamide

C29H32N4O3 — CID 70676094

IUPACN-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]formamide
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1NC=O
InChIInChI=1S/C29H32N4O3/c1-5-31(6-2)20-13-15-24-26(17-20)36-27-18-21(32(7-3)8-4)14-16-25(27)29(24)23-12-10-9-11-22(23)28(35)33(29)30-19-34/h9-19H,5-8H2,1-4H3,(H,30,34)
InChIKeyVNVZUVNZHCAJGN-UHFFFAOYSA-N
MW484.60 g/mol
LogP4.89
Rot. Bonds8

About N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]formamide

N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]formamide (PubChem CID 70676094) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]formamide.

Molecular Properties

Compound NameN-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]formamide
PubChem CID70676094
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC NameN-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]formamide
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1NC=O
InChIInChI=1S/C29H32N4O3/c1-5-31(6-2)20-13-15-24-26(17-20)36-27-18-21(32(7-3)8-4)14-16-25(27)29(24)23-12-10-9-11-22(23)28(35)33(29)30-19-34/h9-19H,5-8H2,1-4H3,(H,30,34)
InChIKeyVNVZUVNZHCAJGN-UHFFFAOYSA-N
XLogP4.89
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]formamide?
The IUPAC name of N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]formamide (CID 70676094) is N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]formamide.
What is the SMILES notation for N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]formamide?
The canonical SMILES for N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]formamide is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1NC=O.
What is the InChIKey of N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]formamide?
The InChIKey is VNVZUVNZHCAJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-5-31(6-2)20-13-15-24-26(17-20)36-27-18-21(32(7-3)8-4)14-16-25(27)29(24)23-12-10-9-11-22(23)28(35)33(29)30-19-34/h9-19H,5-8H2,1-4H3,(H,30,34).
What are the key properties of N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]formamide?
N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]formamide has a molecular weight of 484.60 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]formamide is sourced from PubChem (CID 70676094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).