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

C45H57ClN6O5 — CID 167447829

IUPAC1-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
SMILESCOCCOCCCCCCCl.[H]/N=C1\C(=O)c2ccc(C(=O)NCC)cc2C12c1ccc(N3C4CC3CN(C)C4)cc1Oc1cc(N3C4CC3CN(C)C4)ccc12
InChIInChI=1S/C36H38N6O3.C9H19ClO2/c1-4-38-35(44)20-5-8-27-30(11-20)36(34(37)33(27)43)28-9-6-21(41-23-12-24(41)17-39(2)16-23)14-31(28)45-32-15-22(7-10-29(32)36)42-25-13-26(42)19-40(3)18-25;1-11-8-9-12-7-5-3-2-4-6-10/h5-11,14-15,23-26,37H,4,12-13,16-19H2,1-3H3,(H,38,44);2-9H2,1H3/b37-34+;
InChIKeyBTTRSRZUUPHEBD-WNHMTLTOSA-N
MW797.44 g/mol
LogP6.33
Rot. Bonds13

About 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

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 (PubChem CID 167447829) has the molecular formula C45H57ClN6O5 and a molecular weight of 797.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID167447829
Molecular FormulaC45H57ClN6O5
Molecular Weight797.44 g/mol
Exact Mass796.41
IUPAC Name1-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
SMILESCOCCOCCCCCCCl.[H]/N=C1\C(=O)c2ccc(C(=O)NCC)cc2C12c1ccc(N3C4CC3CN(C)C4)cc1Oc1cc(N3C4CC3CN(C)C4)ccc12
InChIInChI=1S/C36H38N6O3.C9H19ClO2/c1-4-38-35(44)20-5-8-27-30(11-20)36(34(37)33(27)43)28-9-6-21(41-23-12-24(41)17-39(2)16-23)14-31(28)45-32-15-22(7-10-29(32)36)42-25-13-26(42)19-40(3)18-25;1-11-8-9-12-7-5-3-2-4-6-10/h5-11,14-15,23-26,37H,4,12-13,16-19H2,1-3H3,(H,38,44);2-9H2,1H3/b37-34+;
InChIKeyBTTRSRZUUPHEBD-WNHMTLTOSA-N
XLogP6.33
TPSA110.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.44
LogP ≤ 56.33
H-Bond Donors ≤ 52
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

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
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
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
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]-2',7'-bis(dimethylamino)-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxamide
CID 139208903
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
N-[2-[2-(7-chloroheptoxy)ethoxy]ethyl]-6-(dimethylamino)naphthalene-2-carboxamide
CID 102440670
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
[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
N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2'-cyano-2-[7-(diethylamino)-2-oxochromen-3-yl]-7-(dimethylamino)-1'-oxospiro[chromene-4,3'-isoindole]-5'-carboxamide
CID 146671831

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCOCCCCCCCl.[H]/N=C1\C(=O)c2ccc(C(=O)NCC)cc2C12c1ccc(N3C4CC3CN(C)C4)cc1Oc1cc(N3C4CC3CN(C)C4)ccc12.
What is the InChIKey of 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?
The InChIKey is BTTRSRZUUPHEBD-WNHMTLTOSA-N. The full InChI is InChI=1S/C36H38N6O3.C9H19ClO2/c1-4-38-35(44)20-5-8-27-30(11-20)36(34(37)33(27)43)28-9-6-21(41-23-12-24(41)17-39(2)16-23)14-31(28)45-32-15-22(7-10-29(32)36)42-25-13-26(42)19-40(3)18-25;1-11-8-9-12-7-5-3-2-4-6-10/h5-11,14-15,23-26,37H,4,12-13,16-19H2,1-3H3,(H,38,44);2-9H2,1H3/b37-34+;.
What are the key properties of 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?
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 has a molecular weight of 797.44 g/mol, XLogP of 6.33, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167447829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).