3',6'-bis(azetidin-1-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-diazospiro[indene-3,9'-xanthene]-1-one

C37H42ClN5O4 — CID 167427739

IUPAC3',6'-bis(azetidin-1-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-diazospiro[indene-3,9'-xanthene]-1-one
SMILES[N-]=[N+]=C1C(=O)c2ccc(NCCOCCOCCCCCCCl)cc2C12c1ccc(N3CCC3)cc1Oc1cc(N3CCC3)ccc12
InChIInChI=1S/C37H42ClN5O4/c38-13-3-1-2-4-19-45-21-22-46-20-14-40-26-7-10-29-32(23-26)37(36(41-39)35(29)44)30-11-8-27(42-15-5-16-42)24-33(30)47-34-25-28(9-12-31(34)37)43-17-6-18-43/h7-12,23-25,40H,1-6,13-22H2
InChIKeyKRCLSKPYDJUDHY-UHFFFAOYSA-N
MW656.23 g/mol
LogP6.66
Rot. Bonds15

About 3',6'-bis(azetidin-1-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-diazospiro[indene-3,9'-xanthene]-1-one

3',6'-bis(azetidin-1-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-diazospiro[indene-3,9'-xanthene]-1-one (PubChem CID 167427739) has the molecular formula C37H42ClN5O4 and a molecular weight of 656.23 g/mol. Its IUPAC name is 3',6'-bis(azetidin-1-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-diazospiro[indene-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-bis(azetidin-1-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-diazospiro[indene-3,9'-xanthene]-1-one
PubChem CID167427739
Molecular FormulaC37H42ClN5O4
Molecular Weight656.23 g/mol
Exact Mass655.29
IUPAC Name3',6'-bis(azetidin-1-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-diazospiro[indene-3,9'-xanthene]-1-one
SMILES[N-]=[N+]=C1C(=O)c2ccc(NCCOCCOCCCCCCCl)cc2C12c1ccc(N3CCC3)cc1Oc1cc(N3CCC3)ccc12
InChIInChI=1S/C37H42ClN5O4/c38-13-3-1-2-4-19-45-21-22-46-20-14-40-26-7-10-29-32(23-26)37(36(41-39)35(29)44)30-11-8-27(42-15-5-16-42)24-33(30)47-34-25-28(9-12-31(34)37)43-17-6-18-43/h7-12,23-25,40H,1-6,13-22H2
InChIKeyKRCLSKPYDJUDHY-UHFFFAOYSA-N
XLogP6.66
TPSA99.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.23
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3',6'-bis(azetidin-1-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-diazospiro[indene-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-bis(azetidin-1-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-diazospiro[indene-3,9'-xanthene]-1-one (CID 167427739) is 3',6'-bis(azetidin-1-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-diazospiro[indene-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-bis(azetidin-1-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-diazospiro[indene-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-bis(azetidin-1-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-diazospiro[indene-3,9'-xanthene]-1-one is [N-]=[N+]=C1C(=O)c2ccc(NCCOCCOCCCCCCCl)cc2C12c1ccc(N3CCC3)cc1Oc1cc(N3CCC3)ccc12.
What is the InChIKey of 3',6'-bis(azetidin-1-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-diazospiro[indene-3,9'-xanthene]-1-one?
The InChIKey is KRCLSKPYDJUDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClN5O4/c38-13-3-1-2-4-19-45-21-22-46-20-14-40-26-7-10-29-32(23-26)37(36(41-39)35(29)44)30-11-8-27(42-15-5-16-42)24-33(30)47-34-25-28(9-12-31(34)37)43-17-6-18-43/h7-12,23-25,40H,1-6,13-22H2.
What are the key properties of 3',6'-bis(azetidin-1-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-diazospiro[indene-3,9'-xanthene]-1-one?
3',6'-bis(azetidin-1-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-diazospiro[indene-3,9'-xanthene]-1-one has a molecular weight of 656.23 g/mol, XLogP of 6.66, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-bis(azetidin-1-yl)-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-2-diazospiro[indene-3,9'-xanthene]-1-one is sourced from PubChem (CID 167427739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).