1-ethoxycarbonyloxyethyl 2-[3-methoxy-6-[3-[[2-oxo-2-(quinolin-8-ylamino)ethyl]-(pyridin-2-ylmethyl)amino]propoxy]-9H-xanthen-9-yl]benzoate

C46H44N4O9 — CID 102130272

IUPAC1-ethoxycarbonyloxyethyl 2-[3-methoxy-6-[3-[[2-oxo-2-(quinolin-8-ylamino)ethyl]-(pyridin-2-ylmethyl)amino]propoxy]-9H-xanthen-9-yl]benzoate
SMILESCCOC(=O)OC(C)OC(=O)c1ccccc1C1c2ccc(OC)cc2Oc2cc(OCCCN(CC(=O)Nc3cccc4cccnc34)Cc3ccccn3)ccc21
InChIInChI=1S/C46H44N4O9/c1-4-55-46(53)58-30(2)57-45(52)36-16-6-5-15-35(36)43-37-20-18-33(54-3)26-40(37)59-41-27-34(19-21-38(41)43)56-25-11-24-50(28-32-14-7-8-22-47-32)29-42(51)49-39-17-9-12-31-13-10-23-48-44(31)39/h5-10,12-23,26-27,30,43H,4,11,24-25,28-29H2,1-3H3,(H,49,51)
InChIKeyGFLUSRWDNQYSQR-UHFFFAOYSA-N
MW796.88 g/mol
LogP8.51
Rot. Bonds16

About 1-ethoxycarbonyloxyethyl 2-[3-methoxy-6-[3-[[2-oxo-2-(quinolin-8-ylamino)ethyl]-(pyridin-2-ylmethyl)amino]propoxy]-9H-xanthen-9-yl]benzoate

1-ethoxycarbonyloxyethyl 2-[3-methoxy-6-[3-[[2-oxo-2-(quinolin-8-ylamino)ethyl]-(pyridin-2-ylmethyl)amino]propoxy]-9H-xanthen-9-yl]benzoate (PubChem CID 102130272) has the molecular formula C46H44N4O9 and a molecular weight of 796.88 g/mol. Its IUPAC name is 1-ethoxycarbonyloxyethyl 2-[3-methoxy-6-[3-[[2-oxo-2-(quinolin-8-ylamino)ethyl]-(pyridin-2-ylmethyl)amino]propoxy]-9H-xanthen-9-yl]benzoate.

Molecular Properties

Compound Name1-ethoxycarbonyloxyethyl 2-[3-methoxy-6-[3-[[2-oxo-2-(quinolin-8-ylamino)ethyl]-(pyridin-2-ylmethyl)amino]propoxy]-9H-xanthen-9-yl]benzoate
PubChem CID102130272
Molecular FormulaC46H44N4O9
Molecular Weight796.88 g/mol
Exact Mass796.31
IUPAC Name1-ethoxycarbonyloxyethyl 2-[3-methoxy-6-[3-[[2-oxo-2-(quinolin-8-ylamino)ethyl]-(pyridin-2-ylmethyl)amino]propoxy]-9H-xanthen-9-yl]benzoate
SMILESCCOC(=O)OC(C)OC(=O)c1ccccc1C1c2ccc(OC)cc2Oc2cc(OCCCN(CC(=O)Nc3cccc4cccnc34)Cc3ccccn3)ccc21
InChIInChI=1S/C46H44N4O9/c1-4-55-46(53)58-30(2)57-45(52)36-16-6-5-15-35(36)43-37-20-18-33(54-3)26-40(37)59-41-27-34(19-21-38(41)43)56-25-11-24-50(28-32-14-7-8-22-47-32)29-42(51)49-39-17-9-12-31-13-10-23-48-44(31)39/h5-10,12-23,26-27,30,43H,4,11,24-25,28-29H2,1-3H3,(H,49,51)
InChIKeyGFLUSRWDNQYSQR-UHFFFAOYSA-N
XLogP8.51
TPSA147.64 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.88
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-ethoxycarbonyloxyethyl 2-[3-methoxy-6-[3-[[2-oxo-2-(quinolin-8-ylamino)ethyl]-(pyridin-2-ylmethyl)amino]propoxy]-9H-xanthen-9-yl]benzoate with MolForge

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Related Compounds

2-[2-[[2-oxo-2-(quinolin-8-ylamino)ethyl]-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]-N-quinolin-8-ylacetamide
CID 101498940
2-[3,4-dihydropyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]-N-quinolin-8-ylacetamide
CID 163809657
2-[(4-methoxyphenyl)methyl-methylsulfonylamino]-N-quinolin-8-ylacetamide
CID 113151329
2-(N-acetyl-4-ethoxyanilino)-N-quinolin-8-ylacetamide
CID 113173997
4-amino-N-[2-oxo-2-(quinolin-8-ylamino)ethyl]pentanamide;dihydrochloride
CID 120565209
2-(4-ethoxyanilino)-N-quinolin-8-ylacetamide
CID 109009200
(Z)-4-(4-methoxyphenyl)-3-phenyl-N-quinolin-8-ylbut-3-enamide
CID 166440512
N-[2-(3-methoxyphenyl)ethyl]-N'-quinolin-8-ylpropanediamide
CID 108948737
ethyl 2-oxo-2-(quinolin-8-ylamino)acetate
CID 10421911
1-quinolin-8-yl-3-(9H-xanthen-9-yl)urea
CID 5306999
3-(N-acetyl-4-ethoxyanilino)-N-quinolin-8-ylpropanamide
CID 113129507
ethyl 2-[[2-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]acetyl]amino]benzoate
CID 113164779

Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonyloxyethyl 2-[3-methoxy-6-[3-[[2-oxo-2-(quinolin-8-ylamino)ethyl]-(pyridin-2-ylmethyl)amino]propoxy]-9H-xanthen-9-yl]benzoate?
The IUPAC name of 1-ethoxycarbonyloxyethyl 2-[3-methoxy-6-[3-[[2-oxo-2-(quinolin-8-ylamino)ethyl]-(pyridin-2-ylmethyl)amino]propoxy]-9H-xanthen-9-yl]benzoate (CID 102130272) is 1-ethoxycarbonyloxyethyl 2-[3-methoxy-6-[3-[[2-oxo-2-(quinolin-8-ylamino)ethyl]-(pyridin-2-ylmethyl)amino]propoxy]-9H-xanthen-9-yl]benzoate.
What is the SMILES notation for 1-ethoxycarbonyloxyethyl 2-[3-methoxy-6-[3-[[2-oxo-2-(quinolin-8-ylamino)ethyl]-(pyridin-2-ylmethyl)amino]propoxy]-9H-xanthen-9-yl]benzoate?
The canonical SMILES for 1-ethoxycarbonyloxyethyl 2-[3-methoxy-6-[3-[[2-oxo-2-(quinolin-8-ylamino)ethyl]-(pyridin-2-ylmethyl)amino]propoxy]-9H-xanthen-9-yl]benzoate is CCOC(=O)OC(C)OC(=O)c1ccccc1C1c2ccc(OC)cc2Oc2cc(OCCCN(CC(=O)Nc3cccc4cccnc34)Cc3ccccn3)ccc21.
What is the InChIKey of 1-ethoxycarbonyloxyethyl 2-[3-methoxy-6-[3-[[2-oxo-2-(quinolin-8-ylamino)ethyl]-(pyridin-2-ylmethyl)amino]propoxy]-9H-xanthen-9-yl]benzoate?
The InChIKey is GFLUSRWDNQYSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N4O9/c1-4-55-46(53)58-30(2)57-45(52)36-16-6-5-15-35(36)43-37-20-18-33(54-3)26-40(37)59-41-27-34(19-21-38(41)43)56-25-11-24-50(28-32-14-7-8-22-47-32)29-42(51)49-39-17-9-12-31-13-10-23-48-44(31)39/h5-10,12-23,26-27,30,43H,4,11,24-25,28-29H2,1-3H3,(H,49,51).
What are the key properties of 1-ethoxycarbonyloxyethyl 2-[3-methoxy-6-[3-[[2-oxo-2-(quinolin-8-ylamino)ethyl]-(pyridin-2-ylmethyl)amino]propoxy]-9H-xanthen-9-yl]benzoate?
1-ethoxycarbonyloxyethyl 2-[3-methoxy-6-[3-[[2-oxo-2-(quinolin-8-ylamino)ethyl]-(pyridin-2-ylmethyl)amino]propoxy]-9H-xanthen-9-yl]benzoate has a molecular weight of 796.88 g/mol, XLogP of 8.51, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxycarbonyloxyethyl 2-[3-methoxy-6-[3-[[2-oxo-2-(quinolin-8-ylamino)ethyl]-(pyridin-2-ylmethyl)amino]propoxy]-9H-xanthen-9-yl]benzoate is sourced from PubChem (CID 102130272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).