N-[3',6'-bis(azetidin-1-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-3-[2-(6-chlorohexoxy)ethoxy]propanamide

C37H42ClN3O6 — CID 167427786

IUPACN-[3',6'-bis(azetidin-1-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-3-[2-(6-chlorohexoxy)ethoxy]propanamide
SMILESO=C(CCOCCOCCCCCCCl)Nc1ccc2c(c1)C1(OC2=O)c2ccc(N3CCC3)cc2Oc2cc(N3CCC3)ccc21
InChIInChI=1S/C37H42ClN3O6/c38-14-3-1-2-4-19-44-21-22-45-20-13-35(42)39-26-7-10-29-32(23-26)37(47-36(29)43)30-11-8-27(40-15-5-16-40)24-33(30)46-34-25-28(9-12-31(34)37)41-17-6-18-41/h7-12,23-25H,1-6,13-22H2,(H,39,42)
InChIKeyQCKOWLNDKKRLFM-UHFFFAOYSA-N
MW660.21 g/mol
LogP6.84
Rot. Bonds15

About N-[3',6'-bis(azetidin-1-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-3-[2-(6-chlorohexoxy)ethoxy]propanamide

N-[3',6'-bis(azetidin-1-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-3-[2-(6-chlorohexoxy)ethoxy]propanamide (PubChem CID 167427786) has the molecular formula C37H42ClN3O6 and a molecular weight of 660.21 g/mol. Its IUPAC name is N-[3',6'-bis(azetidin-1-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-3-[2-(6-chlorohexoxy)ethoxy]propanamide.

Molecular Properties

Compound NameN-[3',6'-bis(azetidin-1-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-3-[2-(6-chlorohexoxy)ethoxy]propanamide
PubChem CID167427786
Molecular FormulaC37H42ClN3O6
Molecular Weight660.21 g/mol
Exact Mass659.28
IUPAC NameN-[3',6'-bis(azetidin-1-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-3-[2-(6-chlorohexoxy)ethoxy]propanamide
SMILESO=C(CCOCCOCCCCCCCl)Nc1ccc2c(c1)C1(OC2=O)c2ccc(N3CCC3)cc2Oc2cc(N3CCC3)ccc21
InChIInChI=1S/C37H42ClN3O6/c38-14-3-1-2-4-19-44-21-22-45-20-13-35(42)39-26-7-10-29-32(23-26)37(47-36(29)43)30-11-8-27(40-15-5-16-40)24-33(30)46-34-25-28(9-12-31(34)37)41-17-6-18-41/h7-12,23-25H,1-6,13-22H2,(H,39,42)
InChIKeyQCKOWLNDKKRLFM-UHFFFAOYSA-N
XLogP6.84
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.21
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze N-[3',6'-bis(azetidin-1-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-3-[2-(6-chlorohexoxy)ethoxy]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3',6'-bis(azetidin-1-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-diazospiro[indene-3,9'-xanthene]-1-one
CID 167427739
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
methyl 2-[4-[[1-[7'-(azetidin-1-yl)-6-[[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]methoxymethyl]-5',5'-dimethyl-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-3'-yl]azetidine-3-carbonyl]amino]-2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)anilino]acetate
CID 174039684
3',6'-bis[2-bromo-2-[2-(6-chlorohexoxy)ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 175582415
[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
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-[[3'-hydroxy-1-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide
CID 153386916
2',6'-di(piperidin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 15918903
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-(2,5-dioxo-3-phenylpyrrolidin-1-yl)-N-[2-[3-oxo-3-[[1-oxo-3',6'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]propoxy]ethyl]propanamide
CID 163944713
[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
N-(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)hexanamide
CID 177336949
2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethyl 2-hydroxypropanoate
CID 163297019

Frequently Asked Questions

What is the IUPAC name of N-[3',6'-bis(azetidin-1-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-3-[2-(6-chlorohexoxy)ethoxy]propanamide?
The IUPAC name of N-[3',6'-bis(azetidin-1-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-3-[2-(6-chlorohexoxy)ethoxy]propanamide (CID 167427786) is N-[3',6'-bis(azetidin-1-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-3-[2-(6-chlorohexoxy)ethoxy]propanamide.
What is the SMILES notation for N-[3',6'-bis(azetidin-1-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-3-[2-(6-chlorohexoxy)ethoxy]propanamide?
The canonical SMILES for N-[3',6'-bis(azetidin-1-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-3-[2-(6-chlorohexoxy)ethoxy]propanamide is O=C(CCOCCOCCCCCCCl)Nc1ccc2c(c1)C1(OC2=O)c2ccc(N3CCC3)cc2Oc2cc(N3CCC3)ccc21.
What is the InChIKey of N-[3',6'-bis(azetidin-1-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-3-[2-(6-chlorohexoxy)ethoxy]propanamide?
The InChIKey is QCKOWLNDKKRLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClN3O6/c38-14-3-1-2-4-19-44-21-22-45-20-13-35(42)39-26-7-10-29-32(23-26)37(47-36(29)43)30-11-8-27(40-15-5-16-40)24-33(30)46-34-25-28(9-12-31(34)37)41-17-6-18-41/h7-12,23-25H,1-6,13-22H2,(H,39,42).
What are the key properties of N-[3',6'-bis(azetidin-1-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-3-[2-(6-chlorohexoxy)ethoxy]propanamide?
N-[3',6'-bis(azetidin-1-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-3-[2-(6-chlorohexoxy)ethoxy]propanamide has a molecular weight of 660.21 g/mol, XLogP of 6.84, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3',6'-bis(azetidin-1-yl)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-3-[2-(6-chlorohexoxy)ethoxy]propanamide is sourced from PubChem (CID 167427786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).