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

C35H38N4O3 — CID 91152059

IUPAC2-[3-amino-1-(2-hydroxyphenyl)propyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
SMILESCCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1C(CCN)c1ccccc1O
InChIInChI=1S/C35H38N4O3/c1-5-37-28-19-32-26(17-21(28)3)35(27-18-22(4)29(38-6-2)20-33(27)42-32)25-13-9-7-11-23(25)34(41)39(35)30(15-16-36)24-12-8-10-14-31(24)40/h7-14,17-20,30,37-38,40H,5-6,15-16,36H2,1-4H3
InChIKeyJHIGMDZSXPFSGM-UHFFFAOYSA-N
MW562.71 g/mol
LogP6.82
Rot. Bonds8

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

2-[3-amino-1-(2-hydroxyphenyl)propyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 91152059) has the molecular formula C35H38N4O3 and a molecular weight of 562.71 g/mol. Its IUPAC name is 2-[3-amino-1-(2-hydroxyphenyl)propyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2-[3-amino-1-(2-hydroxyphenyl)propyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
PubChem CID91152059
Molecular FormulaC35H38N4O3
Molecular Weight562.71 g/mol
Exact Mass562.29
IUPAC Name2-[3-amino-1-(2-hydroxyphenyl)propyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
SMILESCCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1C(CCN)c1ccccc1O
InChIInChI=1S/C35H38N4O3/c1-5-37-28-19-32-26(17-21(28)3)35(27-18-22(4)29(38-6-2)20-33(27)42-32)25-13-9-7-11-23(25)34(41)39(35)30(15-16-36)24-12-8-10-14-31(24)40/h7-14,17-20,30,37-38,40H,5-6,15-16,36H2,1-4H3
InChIKeyJHIGMDZSXPFSGM-UHFFFAOYSA-N
XLogP6.82
TPSA99.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 56.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Related Compounds

3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxo-N-phenylspiro[isoindole-1,9'-xanthene]-2-carboxamide
CID 102580042
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-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
CID 177452130
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
2-[2-[bis(prop-2-enyl)amino]ethyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
CID 118017139
N-[[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]carbamothioyl]-4-methoxybenzamide
CID 122402563
3',6'-bis(ethylamino)-2',7'-dimethyl-2-[(E)-(2-phenylmethoxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 177498469
N-(2-aminoethyl)-N-[3,6-bis(ethylamino)-2,7-dimethyl-9-(2-methylphenyl)xanthen-9-yl]formamide
CID 126515001
2-(4-chlorophenyl)-3-N',6-N'-diethyl-2',7'-dimethylspiro[1H-isoindole-3,9'-xanthene]-3',6'-diamine
CID 72700813
3',6'-bis(ethylamino)-2'-methyl-2-propyl-7'-(1H-pyrrol-2-ylmethyliminomethyl)spiro[isoindole-3,9'-xanthene]-1-one
CID 118971821
3',6'-dihydroxy-2-(2-hydroxyanilino)spiro[isoindole-3,9'-xanthene]-1-one
CID 155404558
2-(aminomethylamino)-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
CID 123213464

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-1-(2-hydroxyphenyl)propyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one?
The IUPAC name of 2-[3-amino-1-(2-hydroxyphenyl)propyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one (CID 91152059) is 2-[3-amino-1-(2-hydroxyphenyl)propyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one.
What is the SMILES notation for 2-[3-amino-1-(2-hydroxyphenyl)propyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one?
The canonical SMILES for 2-[3-amino-1-(2-hydroxyphenyl)propyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one is CCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1C(CCN)c1ccccc1O.
What is the InChIKey of 2-[3-amino-1-(2-hydroxyphenyl)propyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one?
The InChIKey is JHIGMDZSXPFSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O3/c1-5-37-28-19-32-26(17-21(28)3)35(27-18-22(4)29(38-6-2)20-33(27)42-32)25-13-9-7-11-23(25)34(41)39(35)30(15-16-36)24-12-8-10-14-31(24)40/h7-14,17-20,30,37-38,40H,5-6,15-16,36H2,1-4H3.
What are the key properties of 2-[3-amino-1-(2-hydroxyphenyl)propyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one?
2-[3-amino-1-(2-hydroxyphenyl)propyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 562.71 g/mol, XLogP of 6.82, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-1-(2-hydroxyphenyl)propyl]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 91152059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).