3',6'-bis(ethylamino)-2',7'-dimethyl-2-[(E)-(2-phenylmethoxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one

C40H38N4O3 — CID 177498469

IUPAC3',6'-bis(ethylamino)-2',7'-dimethyl-2-[(E)-(2-phenylmethoxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
SMILESCCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1/N=C/c1ccccc1OCc1ccccc1
InChIInChI=1S/C40H38N4O3/c1-5-41-34-22-37-32(20-26(34)3)40(33-21-27(4)35(42-6-2)23-38(33)47-37)31-18-12-11-17-30(31)39(45)44(40)43-24-29-16-10-13-19-36(29)46-25-28-14-8-7-9-15-28/h7-24,41-42H,5-6,25H2,1-4H3/b43-24+
InChIKeyARNMXCRRSMNVKT-RWOOANICSA-N
MW622.77 g/mol
LogP8.63
Rot. Bonds9

About 3',6'-bis(ethylamino)-2',7'-dimethyl-2-[(E)-(2-phenylmethoxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one

3',6'-bis(ethylamino)-2',7'-dimethyl-2-[(E)-(2-phenylmethoxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 177498469) has the molecular formula C40H38N4O3 and a molecular weight of 622.77 g/mol. Its IUPAC name is 3',6'-bis(ethylamino)-2',7'-dimethyl-2-[(E)-(2-phenylmethoxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-bis(ethylamino)-2',7'-dimethyl-2-[(E)-(2-phenylmethoxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
PubChem CID177498469
Molecular FormulaC40H38N4O3
Molecular Weight622.77 g/mol
Exact Mass622.29
IUPAC Name3',6'-bis(ethylamino)-2',7'-dimethyl-2-[(E)-(2-phenylmethoxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
SMILESCCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1/N=C/c1ccccc1OCc1ccccc1
InChIInChI=1S/C40H38N4O3/c1-5-41-34-22-37-32(20-26(34)3)40(33-21-27(4)35(42-6-2)23-38(33)47-37)31-18-12-11-17-30(31)39(45)44(40)43-24-29-16-10-13-19-36(29)46-25-28-14-8-7-9-15-28/h7-24,41-42H,5-6,25H2,1-4H3/b43-24+
InChIKeyARNMXCRRSMNVKT-RWOOANICSA-N
XLogP8.63
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.77
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3',6'-bis(ethylamino)-2',7'-dimethyl-2-[(E)-(2-phenylmethoxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-[8-[(1-benzyltriazol-4-yl)methoxy]quinolin-2-yl]methylideneamino]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
CID 177495540
3',6'-bis(ethylamino)-2-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
CID 177452130
4-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]butanoic acid
CID 139064581
3',6'-bis(ethylamino)-2'-methyl-2-propyl-7'-(1H-pyrrol-2-ylmethyliminomethyl)spiro[isoindole-3,9'-xanthene]-1-one
CID 118971821
2-[2-[3-[2-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]ethylsulfanyl]propylsulfanyl]ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
CID 102219392
[6'-ethoxy-2-[(E)-(2-methoxyphenyl)methylideneamino]-3-oxospiro[isoindole-1,9'-xanthene]-3'-yl] 2-chlorobenzoate
CID 134140651
3',6'-dihydroxy-2-[(E)-(2-nitrophenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 91668210
2-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one
CID 172953338
2-[3-amino-1-(2-hydroxyphenyl)propyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
CID 91152059
2'-[[2-[2-[2-[2-[2-[2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[2H-isoindole-3,9'-xanthene]-1-one
CID 177411179
N-[[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]carbamothioyl]-4-methoxybenzamide
CID 122402563
3,5-dimethyl-3-(2-phenylmethoxyphenyl)-1-benzofuran-2-one
CID 11267934

Frequently Asked Questions

What is the IUPAC name of 3',6'-bis(ethylamino)-2',7'-dimethyl-2-[(E)-(2-phenylmethoxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-bis(ethylamino)-2',7'-dimethyl-2-[(E)-(2-phenylmethoxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one (CID 177498469) is 3',6'-bis(ethylamino)-2',7'-dimethyl-2-[(E)-(2-phenylmethoxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-bis(ethylamino)-2',7'-dimethyl-2-[(E)-(2-phenylmethoxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-bis(ethylamino)-2',7'-dimethyl-2-[(E)-(2-phenylmethoxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one is CCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1/N=C/c1ccccc1OCc1ccccc1.
What is the InChIKey of 3',6'-bis(ethylamino)-2',7'-dimethyl-2-[(E)-(2-phenylmethoxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one?
The InChIKey is ARNMXCRRSMNVKT-RWOOANICSA-N. The full InChI is InChI=1S/C40H38N4O3/c1-5-41-34-22-37-32(20-26(34)3)40(33-21-27(4)35(42-6-2)23-38(33)47-37)31-18-12-11-17-30(31)39(45)44(40)43-24-29-16-10-13-19-36(29)46-25-28-14-8-7-9-15-28/h7-24,41-42H,5-6,25H2,1-4H3/b43-24+.
What are the key properties of 3',6'-bis(ethylamino)-2',7'-dimethyl-2-[(E)-(2-phenylmethoxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one?
3',6'-bis(ethylamino)-2',7'-dimethyl-2-[(E)-(2-phenylmethoxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 622.77 g/mol, XLogP of 8.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-bis(ethylamino)-2',7'-dimethyl-2-[(E)-(2-phenylmethoxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 177498469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).