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

C46H42N8O3 — CID 177495540

IUPAC2-[(E)-[8-[(1-benzyltriazol-4-yl)methoxy]quinolin-2-yl]methylideneamino]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
SMILESCCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1/N=C/c1ccc2cccc(OCc3cn(Cc4ccccc4)nn3)c2n1
InChIInChI=1S/C46H42N8O3/c1-5-47-39-23-42-37(21-29(39)3)46(38-22-30(4)40(48-6-2)24-43(38)57-42)36-17-11-10-16-35(36)45(55)54(46)49-25-33-20-19-32-15-12-18-41(44(32)50-33)56-28-34-27-53(52-51-34)26-31-13-8-7-9-14-31/h7-25,27,47-48H,5-6,26,28H2,1-4H3/b49-25+
InChIKeyGWHZXUITVCBZBI-ROKRGEHNSA-N
MW754.90 g/mol
LogP8.82
Rot. Bonds11

About 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

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 (PubChem CID 177495540) has the molecular formula C46H42N8O3 and a molecular weight of 754.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(E)-[8-[(1-benzyltriazol-4-yl)methoxy]quinolin-2-yl]methylideneamino]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
PubChem CID177495540
Molecular FormulaC46H42N8O3
Molecular Weight754.90 g/mol
Exact Mass754.34
IUPAC Name2-[(E)-[8-[(1-benzyltriazol-4-yl)methoxy]quinolin-2-yl]methylideneamino]-3',6'-bis(ethylamino)-2',7'-dimethylspiro[isoindole-3,9'-xanthene]-1-one
SMILESCCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1/N=C/c1ccc2cccc(OCc3cn(Cc4ccccc4)nn3)c2n1
InChIInChI=1S/C46H42N8O3/c1-5-47-39-23-42-37(21-29(39)3)46(38-22-30(4)40(48-6-2)24-43(38)57-42)36-17-11-10-16-35(36)45(55)54(46)49-25-33-20-19-32-15-12-18-41(44(32)50-33)56-28-34-27-53(52-51-34)26-31-13-8-7-9-14-31/h7-25,27,47-48H,5-6,26,28H2,1-4H3/b49-25+
InChIKeyGWHZXUITVCBZBI-ROKRGEHNSA-N
XLogP8.82
TPSA118.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.90
LogP ≤ 58.82
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': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1/N=C/c1ccc2cccc(OCc3cn(Cc4ccccc4)nn3)c2n1.
What is the InChIKey of 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?
The InChIKey is GWHZXUITVCBZBI-ROKRGEHNSA-N. The full InChI is InChI=1S/C46H42N8O3/c1-5-47-39-23-42-37(21-29(39)3)46(38-22-30(4)40(48-6-2)24-43(38)57-42)36-17-11-10-16-35(36)45(55)54(46)49-25-33-20-19-32-15-12-18-41(44(32)50-33)56-28-34-27-53(52-51-34)26-31-13-8-7-9-14-31/h7-25,27,47-48H,5-6,26,28H2,1-4H3/b49-25+.
What are the key properties of 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?
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 has a molecular weight of 754.90 g/mol, XLogP of 8.82, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177495540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).