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

C58H62N8O6 — CID 101429831

IUPACN,N'-bis[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]oxamide
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1NC(=O)C(=O)NN1C(=O)c2ccccc2C12c1ccc(N(CC)CC)cc1Oc1cc(N(CC)CC)ccc12
InChIInChI=1S/C58H62N8O6/c1-9-61(10-2)37-25-29-45-49(33-37)71-50-34-38(62(11-3)12-4)26-30-46(50)57(45)43-23-19-17-21-41(43)55(69)65(57)59-53(67)54(68)60-66-56(70)42-22-18-20-24-44(42)58(66)47-31-27-39(63(13-5)14-6)35-51(47)72-52-36-40(28-32-48(52)58)64(15-7)16-8/h17-36H,9-16H2,1-8H3,(H,59,67)(H,60,68)
InChIKeyXFBVYUDTGVGSNU-UHFFFAOYSA-N
MW967.18 g/mol
LogP9.54
Rot. Bonds14

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

N,N'-bis[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]oxamide (PubChem CID 101429831) has the molecular formula C58H62N8O6 and a molecular weight of 967.18 g/mol. Its IUPAC name is N,N'-bis[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]oxamide.

Molecular Properties

Compound NameN,N'-bis[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]oxamide
PubChem CID101429831
Molecular FormulaC58H62N8O6
Molecular Weight967.18 g/mol
Exact Mass966.48
IUPAC NameN,N'-bis[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]oxamide
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1NC(=O)C(=O)NN1C(=O)c2ccccc2C12c1ccc(N(CC)CC)cc1Oc1cc(N(CC)CC)ccc12
InChIInChI=1S/C58H62N8O6/c1-9-61(10-2)37-25-29-45-49(33-37)71-50-34-38(62(11-3)12-4)26-30-46(50)57(45)43-23-19-17-21-41(43)55(69)65(57)59-53(67)54(68)60-66-56(70)42-22-18-20-24-44(42)58(66)47-31-27-39(63(13-5)14-6)35-51(47)72-52-36-40(28-32-48(52)58)64(15-7)16-8/h17-36H,9-16H2,1-8H3,(H,59,67)(H,60,68)
InChIKeyXFBVYUDTGVGSNU-UHFFFAOYSA-N
XLogP9.54
TPSA130.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.18
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzamide
CID 25069362
2-(aminomethylamino)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
CID 123213464
[3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]urea
CID 78426147
N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-3-cyclopenta-1,3-dien-1-yl-3-oxopropanamide
CID 102431810
3',6'-bis(diethylamino)-N,N-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-sulfonamide
CID 146670380
3',6'-bis(diethylamino)-2-(2-iodoethyl)spiro[isoindole-3,9'-xanthene]-1-one
CID 42612740
N'-(diaminomethyl)-3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-carboximidamide
CID 154033394
2-[5-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-1,3-dioxoisoindol-2-yl]acetic acid
CID 101435283
2-[[4,6-bis(2,4-dimethylanilino)-1,3,5-triazin-2-yl]amino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
CID 102502096
3',6'-bis(diethylamino)-1'-(methylamino)-2-sulfanylspiro[isoindole-3,9'-xanthene]-1-one
CID 146670379
3',6'-bis(diethylamino)-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]spiro[isoindole-3,9'-xanthene]-1-one
CID 102528182
3',6'-bis(diethylamino)-2-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 177476905

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]oxamide?
The IUPAC name of N,N'-bis[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]oxamide (CID 101429831) is N,N'-bis[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]oxamide.
What is the SMILES notation for N,N'-bis[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]oxamide?
The canonical SMILES for N,N'-bis[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]oxamide is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1NC(=O)C(=O)NN1C(=O)c2ccccc2C12c1ccc(N(CC)CC)cc1Oc1cc(N(CC)CC)ccc12.
What is the InChIKey of N,N'-bis[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]oxamide?
The InChIKey is XFBVYUDTGVGSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H62N8O6/c1-9-61(10-2)37-25-29-45-49(33-37)71-50-34-38(62(11-3)12-4)26-30-46(50)57(45)43-23-19-17-21-41(43)55(69)65(57)59-53(67)54(68)60-66-56(70)42-22-18-20-24-44(42)58(66)47-31-27-39(63(13-5)14-6)35-51(47)72-52-36-40(28-32-48(52)58)64(15-7)16-8/h17-36H,9-16H2,1-8H3,(H,59,67)(H,60,68).
What are the key properties of N,N'-bis[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]oxamide?
N,N'-bis[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]oxamide has a molecular weight of 967.18 g/mol, XLogP of 9.54, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]oxamide is sourced from PubChem (CID 101429831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).