[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 2-[3-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]propylamino]acetate

C42H58N4O6 — CID 138556043

IUPAC[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 2-[3-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]propylamino]acetate
SMILESCCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1CCCNCC(=O)OCC(C)(C)COCC(C)(C)COC
InChIInChI=1S/C42H58N4O6/c1-10-44-34-21-36-32(19-28(34)3)42(33-20-29(4)35(45-11-2)22-37(33)52-36)31-16-13-12-15-30(31)39(48)46(42)18-14-17-43-23-38(47)51-27-41(7,8)26-50-25-40(5,6)24-49-9/h12-13,15-16,19-22,43-45H,10-11,14,17-18,23-27H2,1-9H3
InChIKeyIQYWRNAWNMYNRJ-UHFFFAOYSA-N
MW714.95 g/mol
LogP7.26
Rot. Bonds18

About [3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 2-[3-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]propylamino]acetate

[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 2-[3-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]propylamino]acetate (PubChem CID 138556043) has the molecular formula C42H58N4O6 and a molecular weight of 714.95 g/mol. Its IUPAC name is [3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 2-[3-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]propylamino]acetate.

Molecular Properties

Compound Name[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 2-[3-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]propylamino]acetate
PubChem CID138556043
Molecular FormulaC42H58N4O6
Molecular Weight714.95 g/mol
Exact Mass714.44
IUPAC Name[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 2-[3-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]propylamino]acetate
SMILESCCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1CCCNCC(=O)OCC(C)(C)COCC(C)(C)COC
InChIInChI=1S/C42H58N4O6/c1-10-44-34-21-36-32(19-28(34)3)42(33-20-29(4)35(45-11-2)22-37(33)52-36)31-16-13-12-15-30(31)39(48)46(42)18-14-17-43-23-38(47)51-27-41(7,8)26-50-25-40(5,6)24-49-9/h12-13,15-16,19-22,43-45H,10-11,14,17-18,23-27H2,1-9H3
InChIKeyIQYWRNAWNMYNRJ-UHFFFAOYSA-N
XLogP7.26
TPSA110.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.95
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 2-[3-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]propylamino]acetate?
The IUPAC name of [3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 2-[3-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]propylamino]acetate (CID 138556043) is [3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 2-[3-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]propylamino]acetate.
What is the SMILES notation for [3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 2-[3-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]propylamino]acetate?
The canonical SMILES for [3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 2-[3-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]propylamino]acetate is CCNc1cc2c(cc1C)C1(c3cc(C)c(NCC)cc3O2)c2ccccc2C(=O)N1CCCNCC(=O)OCC(C)(C)COCC(C)(C)COC.
What is the InChIKey of [3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 2-[3-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]propylamino]acetate?
The InChIKey is IQYWRNAWNMYNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58N4O6/c1-10-44-34-21-36-32(19-28(34)3)42(33-20-29(4)35(45-11-2)22-37(33)52-36)31-16-13-12-15-30(31)39(48)46(42)18-14-17-43-23-38(47)51-27-41(7,8)26-50-25-40(5,6)24-49-9/h12-13,15-16,19-22,43-45H,10-11,14,17-18,23-27H2,1-9H3.
What are the key properties of [3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 2-[3-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]propylamino]acetate?
[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 2-[3-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]propylamino]acetate has a molecular weight of 714.95 g/mol, XLogP of 7.26, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 2-[3-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]propylamino]acetate is sourced from PubChem (CID 138556043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).