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

C36H38N4O4 — CID 102431810

IUPACN-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-3-cyclopenta-1,3-dien-1-yl-3-oxopropanamide
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1NC(=O)CC(=O)C1=CC=CC1
InChIInChI=1S/C36H38N4O4/c1-5-38(6-2)25-17-19-29-32(21-25)44-33-22-26(39(7-3)8-4)18-20-30(33)36(29)28-16-12-11-15-27(28)35(43)40(36)37-34(42)23-31(41)24-13-9-10-14-24/h9-13,15-22H,5-8,14,23H2,1-4H3,(H,37,42)
InChIKeyAXTKSDRKUMNOJT-UHFFFAOYSA-N
MW590.72 g/mol
LogP6.11
Rot. Bonds10

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

N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-3-cyclopenta-1,3-dien-1-yl-3-oxopropanamide (PubChem CID 102431810) has the molecular formula C36H38N4O4 and a molecular weight of 590.72 g/mol. Its IUPAC name is N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-3-cyclopenta-1,3-dien-1-yl-3-oxopropanamide.

Molecular Properties

Compound NameN-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-3-cyclopenta-1,3-dien-1-yl-3-oxopropanamide
PubChem CID102431810
Molecular FormulaC36H38N4O4
Molecular Weight590.72 g/mol
Exact Mass590.29
IUPAC NameN-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-3-cyclopenta-1,3-dien-1-yl-3-oxopropanamide
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1NC(=O)CC(=O)C1=CC=CC1
InChIInChI=1S/C36H38N4O4/c1-5-38(6-2)25-17-19-29-32(21-25)44-33-22-26(39(7-3)8-4)18-20-30(33)36(29)28-16-12-11-15-27(28)35(43)40(36)37-34(42)23-31(41)24-13-9-10-14-24/h9-13,15-22H,5-8,14,23H2,1-4H3,(H,37,42)
InChIKeyAXTKSDRKUMNOJT-UHFFFAOYSA-N
XLogP6.11
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]oxamide
CID 101429831
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
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-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-3-cyclopenta-1,3-dien-1-yl-3-oxopropanamide?
The IUPAC name of N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-3-cyclopenta-1,3-dien-1-yl-3-oxopropanamide (CID 102431810) is N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-3-cyclopenta-1,3-dien-1-yl-3-oxopropanamide.
What is the SMILES notation for N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-3-cyclopenta-1,3-dien-1-yl-3-oxopropanamide?
The canonical SMILES for N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-3-cyclopenta-1,3-dien-1-yl-3-oxopropanamide is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1NC(=O)CC(=O)C1=CC=CC1.
What is the InChIKey of N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-3-cyclopenta-1,3-dien-1-yl-3-oxopropanamide?
The InChIKey is AXTKSDRKUMNOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O4/c1-5-38(6-2)25-17-19-29-32(21-25)44-33-22-26(39(7-3)8-4)18-20-30(33)36(29)28-16-12-11-15-27(28)35(43)40(36)37-34(42)23-31(41)24-13-9-10-14-24/h9-13,15-22H,5-8,14,23H2,1-4H3,(H,37,42).
What are the key properties of N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-3-cyclopenta-1,3-dien-1-yl-3-oxopropanamide?
N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-3-cyclopenta-1,3-dien-1-yl-3-oxopropanamide has a molecular weight of 590.72 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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]-3-cyclopenta-1,3-dien-1-yl-3-oxopropanamide is sourced from PubChem (CID 102431810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).