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

C43H48ClN5O7 — CID 146671831

IUPACN-[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
SMILESCCN(CC)c1ccc2cc(C3=CC4(c5ccc(N(C)C)cc5O3)c3cc(C(=O)NCCOCCOCCCCCCCl)ccc3C(=O)N4C#N)c(=O)oc2c1
InChIInChI=1S/C43H48ClN5O7/c1-5-48(6-2)32-13-11-29-23-34(42(52)56-37(29)26-32)39-27-43(35-16-14-31(47(3)4)25-38(35)55-39)36-24-30(12-15-33(36)41(51)49(43)28-45)40(50)46-18-20-54-22-21-53-19-10-8-7-9-17-44/h11-16,23-27H,5-10,17-22H2,1-4H3,(H,46,50)
InChIKeyOVGXTGGYSYFPLN-UHFFFAOYSA-N
MW782.34 g/mol
LogP6.88
Rot. Bonds18

About 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

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 (PubChem CID 146671831) has the molecular formula C43H48ClN5O7 and a molecular weight of 782.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID146671831
Molecular FormulaC43H48ClN5O7
Molecular Weight782.34 g/mol
Exact Mass781.32
IUPAC NameN-[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
SMILESCCN(CC)c1ccc2cc(C3=CC4(c5ccc(N(C)C)cc5O3)c3cc(C(=O)NCCOCCOCCCCCCCl)ccc3C(=O)N4C#N)c(=O)oc2c1
InChIInChI=1S/C43H48ClN5O7/c1-5-48(6-2)32-13-11-29-23-34(42(52)56-37(29)26-32)39-27-43(35-16-14-31(47(3)4)25-38(35)55-39)36-24-30(12-15-33(36)41(51)49(43)28-45)40(50)46-18-20-54-22-21-53-19-10-8-7-9-17-44/h11-16,23-27H,5-10,17-22H2,1-4H3,(H,46,50)
InChIKeyOVGXTGGYSYFPLN-UHFFFAOYSA-N
XLogP6.88
TPSA137.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.34
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

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-(7-chloroheptoxy)ethoxy]ethyl]-6-(dimethylamino)naphthalene-2-carboxamide
CID 102440670
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
N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxamide
CID 177070313
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
3',6'-bis(dimethylamino)-N-[2-[2-[hydroxy(methyl)amino]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 165403554
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
2-[2-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethoxy]ethyl-[(Z)-1-chloro-3,3-difluoro-3-[2-[2-(2-heptoxyethoxy)ethylcarbamoyloxy]ethoxy]prop-1-enyl]-hydroxy-methylazanium
CID 171589313
docosyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate
CID 10699393
heptadecyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate
CID 10650819
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)c1ccc2cc(C3=CC4(c5ccc(N(C)C)cc5O3)c3cc(C(=O)NCCOCCOCCCCCCCl)ccc3C(=O)N4C#N)c(=O)oc2c1.
What is the InChIKey of 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?
The InChIKey is OVGXTGGYSYFPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48ClN5O7/c1-5-48(6-2)32-13-11-29-23-34(42(52)56-37(29)26-32)39-27-43(35-16-14-31(47(3)4)25-38(35)55-39)36-24-30(12-15-33(36)41(51)49(43)28-45)40(50)46-18-20-54-22-21-53-19-10-8-7-9-17-44/h11-16,23-27H,5-10,17-22H2,1-4H3,(H,46,50).
What are the key properties of 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?
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 has a molecular weight of 782.34 g/mol, XLogP of 6.88, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146671831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).