[6'-acetyloxy-6-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate

C38H32N4O7 — CID 16760714

IUPAC[6'-acetyloxy-6-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccc(NCCN(Cc3ccccn3)Cc3ccccn3)cc21
InChIInChI=1S/C38H32N4O7/c1-24(43)46-29-10-13-32-35(20-29)48-36-21-30(47-25(2)44)11-14-33(36)38(32)34-19-26(9-12-31(34)37(45)49-38)41-17-18-42(22-27-7-3-5-15-39-27)23-28-8-4-6-16-40-28/h3-16,19-21,41H,17-18,22-23H2,1-2H3
InChIKeyQRHJESKPYRPLIW-UHFFFAOYSA-N
MW656.70 g/mol
LogP6.01
Rot. Bonds10

About [6'-acetyloxy-6-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate

[6'-acetyloxy-6-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate (PubChem CID 16760714) has the molecular formula C38H32N4O7 and a molecular weight of 656.70 g/mol. Its IUPAC name is [6'-acetyloxy-6-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate.

Molecular Properties

Compound Name[6'-acetyloxy-6-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
PubChem CID16760714
Molecular FormulaC38H32N4O7
Molecular Weight656.70 g/mol
Exact Mass656.23
IUPAC Name[6'-acetyloxy-6-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccc(NCCN(Cc3ccccn3)Cc3ccccn3)cc21
InChIInChI=1S/C38H32N4O7/c1-24(43)46-29-10-13-32-35(20-29)48-36-21-30(47-25(2)44)11-14-33(36)38(32)34-19-26(9-12-31(34)37(45)49-38)41-17-18-42(22-27-7-3-5-15-39-27)23-28-8-4-6-16-40-28/h3-16,19-21,41H,17-18,22-23H2,1-2H3
InChIKeyQRHJESKPYRPLIW-UHFFFAOYSA-N
XLogP6.01
TPSA129.18 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.70
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid
CID 16218345
ZnAF-1
CID 10281516
4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid
CID 16218748
5-[2-[Bis(pyridin-2-ylmethyl)amino]ethylamino]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 16218749
[7'-acetyloxy-6-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-3-oxospiro[2-benzofuran-1,10'-9H-anthracene]-2'-yl] acetate
CID 16218746
2,8-Dimethyl-2-(4,8,12-trimethyltridecyl)chroman-7-yl 4-methyl-3-(pyridin-2-yl)benzoate
CID 170633549
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 2-methylpyridine-3-carboxylate
CID 25009702
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 6-methylpyridine-3-carboxylate
CID 25009888
[4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] 2-methylpyridine-3-carboxylate
CID 44513507
[4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] pyridine-4-carboxylate
CID 44513836
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 2-methylpyridine-3-carboxylate
CID 57671778
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 6-methylpyridine-3-carboxylate
CID 57671923

Frequently Asked Questions

What is the IUPAC name of [6'-acetyloxy-6-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate?
The IUPAC name of [6'-acetyloxy-6-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate (CID 16760714) is [6'-acetyloxy-6-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate.
What is the SMILES notation for [6'-acetyloxy-6-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate?
The canonical SMILES for [6'-acetyloxy-6-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate is CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccc(NCCN(Cc3ccccn3)Cc3ccccn3)cc21.
What is the InChIKey of [6'-acetyloxy-6-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate?
The InChIKey is QRHJESKPYRPLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N4O7/c1-24(43)46-29-10-13-32-35(20-29)48-36-21-30(47-25(2)44)11-14-33(36)38(32)34-19-26(9-12-31(34)37(45)49-38)41-17-18-42(22-27-7-3-5-15-39-27)23-28-8-4-6-16-40-28/h3-16,19-21,41H,17-18,22-23H2,1-2H3.
What are the key properties of [6'-acetyloxy-6-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate?
[6'-acetyloxy-6-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate has a molecular weight of 656.70 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6'-acetyloxy-6-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate is sourced from PubChem (CID 16760714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).