3',6'-bis(azetidin-1-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-imino-1-oxospiro[indene-3,9'-xanthene]-5-carboxamide;methanol

C40H51ClN4O7 — CID 167447868

IUPAC3',6'-bis(azetidin-1-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-imino-1-oxospiro[indene-3,9'-xanthene]-5-carboxamide;methanol
SMILESCO.CO.[H]/N=C1\C(=O)c2ccc(C(=O)NCCOCCOCCCCCCCl)cc2C12c1ccc(N3CCC3)cc1Oc1cc(N3CCC3)ccc12
InChIInChI=1S/C38H43ClN4O5.2CH4O/c39-13-3-1-2-4-19-46-21-22-47-20-14-41-37(45)26-7-10-29-32(23-26)38(36(40)35(29)44)30-11-8-27(42-15-5-16-42)24-33(30)48-34-25-28(9-12-31(34)38)43-17-6-18-43;2*1-2/h7-12,23-25,40H,1-6,13-22H2,(H,41,45);2*2H,1H3/b40-36+;;
InChIKeyMWMOZPHZRYPBIH-WELNRVKZSA-N
MW735.32 g/mol
LogP5.54
Rot. Bonds15

About 3',6'-bis(azetidin-1-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-imino-1-oxospiro[indene-3,9'-xanthene]-5-carboxamide;methanol

3',6'-bis(azetidin-1-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-imino-1-oxospiro[indene-3,9'-xanthene]-5-carboxamide;methanol (PubChem CID 167447868) has the molecular formula C40H51ClN4O7 and a molecular weight of 735.32 g/mol. Its IUPAC name is 3',6'-bis(azetidin-1-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-imino-1-oxospiro[indene-3,9'-xanthene]-5-carboxamide;methanol.

Molecular Properties

Compound Name3',6'-bis(azetidin-1-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-imino-1-oxospiro[indene-3,9'-xanthene]-5-carboxamide;methanol
PubChem CID167447868
Molecular FormulaC40H51ClN4O7
Molecular Weight735.32 g/mol
Exact Mass734.34
IUPAC Name3',6'-bis(azetidin-1-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-imino-1-oxospiro[indene-3,9'-xanthene]-5-carboxamide;methanol
SMILESCO.CO.[H]/N=C1\C(=O)c2ccc(C(=O)NCCOCCOCCCCCCCl)cc2C12c1ccc(N3CCC3)cc1Oc1cc(N3CCC3)ccc12
InChIInChI=1S/C38H43ClN4O5.2CH4O/c39-13-3-1-2-4-19-46-21-22-47-20-14-41-37(45)26-7-10-29-32(23-26)38(36(40)35(29)44)30-11-8-27(42-15-5-16-42)24-33(30)48-34-25-28(9-12-31(34)38)43-17-6-18-43;2*1-2/h7-12,23-25,40H,1-6,13-22H2,(H,41,45);2*2H,1H3/b40-36+;;
InChIKeyMWMOZPHZRYPBIH-WELNRVKZSA-N
XLogP5.54
TPSA144.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.32
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-chloro-6-(2-methoxyethoxy)hexane;N-ethyl-2-imino-3',6'-bis(3-methyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-1-oxospiro[indene-3,9'-xanthene]-5-carboxamide
CID 167447829
N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-diazo-3',6'-bis[3-(morpholine-4-carbonyl)azetidin-1-yl]-1-oxospiro[indene-3,9'-xanthene]-5-carboxamide
CID 167427797
3',6'-bis(azetidin-1-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-diazospiro[indene-3,9'-xanthene]-1-one
CID 167427739
N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3',6'-bis(diethylamino)-2-(dimethylsulfamoyl)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide
CID 146671491
1-[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3'-[3-(dimethylcarbamoyl)azetidin-1-yl]-5',5'-dimethyl-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]-N,N-dimethylazetidine-3-carboxamide
CID 167427761
N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2',7'-bis(dimethylamino)-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxamide
CID 139208903
3',6'-bis(azetidin-1-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-diazo-1-oxospiro[indene-3,9'-xanthene]-5-carboxamide;3',6'-bis(azetidin-1-yl)-2-diazo-5-methylspiro[indene-3,9'-xanthene]-1-one;3',6'-bis(azetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(3,3-dimethylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-bis(3-fluoroazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;tris(3',6'-bis(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one);bis(carbon dioxide);3'-(3,3-difluoroazetidin-1-yl)-6'-(3-fluoro-3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one;(2,5-dioxopyrrolidin-1-yl) 3',6'-bis(azetidin-1-yl)-2-diazo-1-oxospiro[indene-3,9'-xanthene]-5-carboxylate;3'-(3-isocyanoazetidin-1-yl)-6'-(3-methylazetidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 161183490
N-[2-[2-(7-chloroheptoxy)ethoxy]ethyl]-6-(dimethylamino)naphthalene-2-carboxamide
CID 102440670
[6-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
CID 10328246
2-[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide
CID 135278090
3',6'-bis(dimethylamino)-N-[2-[2-[3-(8-methoxyoctylamino)-3-oxopropoxy]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 146240127
[6-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
CID 129214926

Frequently Asked Questions

What is the IUPAC name of 3',6'-bis(azetidin-1-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-imino-1-oxospiro[indene-3,9'-xanthene]-5-carboxamide;methanol?
The IUPAC name of 3',6'-bis(azetidin-1-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-imino-1-oxospiro[indene-3,9'-xanthene]-5-carboxamide;methanol (CID 167447868) is 3',6'-bis(azetidin-1-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-imino-1-oxospiro[indene-3,9'-xanthene]-5-carboxamide;methanol.
What is the SMILES notation for 3',6'-bis(azetidin-1-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-imino-1-oxospiro[indene-3,9'-xanthene]-5-carboxamide;methanol?
The canonical SMILES for 3',6'-bis(azetidin-1-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-imino-1-oxospiro[indene-3,9'-xanthene]-5-carboxamide;methanol is CO.CO.[H]/N=C1\C(=O)c2ccc(C(=O)NCCOCCOCCCCCCCl)cc2C12c1ccc(N3CCC3)cc1Oc1cc(N3CCC3)ccc12.
What is the InChIKey of 3',6'-bis(azetidin-1-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-imino-1-oxospiro[indene-3,9'-xanthene]-5-carboxamide;methanol?
The InChIKey is MWMOZPHZRYPBIH-WELNRVKZSA-N. The full InChI is InChI=1S/C38H43ClN4O5.2CH4O/c39-13-3-1-2-4-19-46-21-22-47-20-14-41-37(45)26-7-10-29-32(23-26)38(36(40)35(29)44)30-11-8-27(42-15-5-16-42)24-33(30)48-34-25-28(9-12-31(34)38)43-17-6-18-43;2*1-2/h7-12,23-25,40H,1-6,13-22H2,(H,41,45);2*2H,1H3/b40-36+;;.
What are the key properties of 3',6'-bis(azetidin-1-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-imino-1-oxospiro[indene-3,9'-xanthene]-5-carboxamide;methanol?
3',6'-bis(azetidin-1-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-imino-1-oxospiro[indene-3,9'-xanthene]-5-carboxamide;methanol has a molecular weight of 735.32 g/mol, XLogP of 5.54, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-bis(azetidin-1-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-imino-1-oxospiro[indene-3,9'-xanthene]-5-carboxamide;methanol is sourced from PubChem (CID 167447868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).