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

C48H56ClN7O9 — CID 167427797

IUPACN-[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
SMILES[N-]=[N+]=C1C(=O)c2ccc(C(=O)NCCOCCOCCCCCCCl)cc2C12c1ccc(N3CC(C(=O)N4CCOCC4)C3)cc1Oc1cc(N3CC(C(=O)N4CCOCC4)C3)ccc12
InChIInChI=1S/C48H56ClN7O9/c49-11-3-1-2-4-17-61-23-24-62-18-12-51-45(58)32-5-8-37-40(25-32)48(44(52-50)43(37)57)38-9-6-35(55-28-33(29-55)46(59)53-13-19-63-20-14-53)26-41(38)65-42-27-36(7-10-39(42)48)56-30-34(31-56)47(60)54-15-21-64-22-16-54/h5-10,25-27,33-34H,1-4,11-24,28-31H2,(H,51,58)
InChIKeyHNWCUTHHSRSCJW-UHFFFAOYSA-N
MW910.47 g/mol
LogP4.15
Rot. Bonds17

About 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

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 (PubChem CID 167427797) has the molecular formula C48H56ClN7O9 and a molecular weight of 910.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID167427797
Molecular FormulaC48H56ClN7O9
Molecular Weight910.47 g/mol
Exact Mass909.38
IUPAC NameN-[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
SMILES[N-]=[N+]=C1C(=O)c2ccc(C(=O)NCCOCCOCCCCCCCl)cc2C12c1ccc(N3CC(C(=O)N4CCOCC4)C3)cc1Oc1cc(N3CC(C(=O)N4CCOCC4)C3)ccc12
InChIInChI=1S/C48H56ClN7O9/c49-11-3-1-2-4-17-61-23-24-62-18-12-51-45(58)32-5-8-37-40(25-32)48(44(52-50)43(37)57)38-9-6-35(55-28-33(29-55)46(59)53-13-19-63-20-14-53)26-41(38)65-42-27-36(7-10-39(42)48)56-30-34(31-56)47(60)54-15-21-64-22-16-54/h5-10,25-27,33-34H,1-4,11-24,28-31H2,(H,51,58)
InChIKeyHNWCUTHHSRSCJW-UHFFFAOYSA-N
XLogP4.15
TPSA175.82 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.47
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'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'}

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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
3',6'-bis(azetidin-1-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-diazospiro[indene-3,9'-xanthene]-1-one
CID 167427739
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)-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
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]-3',6'-bis(diethylamino)-2-(dimethylsulfamoyl)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide
CID 146671491
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
[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
[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
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'-dihydroxy-3-oxo-N-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
CID 131952964
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [N-]=[N+]=C1C(=O)c2ccc(C(=O)NCCOCCOCCCCCCCl)cc2C12c1ccc(N3CC(C(=O)N4CCOCC4)C3)cc1Oc1cc(N3CC(C(=O)N4CCOCC4)C3)ccc12.
What is the InChIKey of 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?
The InChIKey is HNWCUTHHSRSCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56ClN7O9/c49-11-3-1-2-4-17-61-23-24-62-18-12-51-45(58)32-5-8-37-40(25-32)48(44(52-50)43(37)57)38-9-6-35(55-28-33(29-55)46(59)53-13-19-63-20-14-53)26-41(38)65-42-27-36(7-10-39(42)48)56-30-34(31-56)47(60)54-15-21-64-22-16-54/h5-10,25-27,33-34H,1-4,11-24,28-31H2,(H,51,58).
What are the key properties of 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?
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 has a molecular weight of 910.47 g/mol, XLogP of 4.15, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167427797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).