[9-methyl-5-(4-methylbenzoyl)oxy-10-oxo-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-methylbenzoate

C26H24N2O7 — CID 4258824

IUPAC[9-methyl-5-(4-methylbenzoyl)oxy-10-oxo-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC2OC3C(Oc4c(C)c(=O)ncn43)C2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H24N2O7/c1-14-4-8-17(9-5-14)25(30)32-12-19-20(35-26(31)18-10-6-15(2)7-11-18)21-24(33-19)28-13-27-22(29)16(3)23(28)34-21/h4-11,13,19-21,24H,12H2,1-3H3
InChIKeyRNKNDVPLZYXRLZ-UHFFFAOYSA-N
MW476.49 g/mol
LogP2.91
Rot. Bonds5

About [9-methyl-5-(4-methylbenzoyl)oxy-10-oxo-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-methylbenzoate

[9-methyl-5-(4-methylbenzoyl)oxy-10-oxo-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-methylbenzoate (PubChem CID 4258824) has the molecular formula C26H24N2O7 and a molecular weight of 476.49 g/mol. Its IUPAC name is [9-methyl-5-(4-methylbenzoyl)oxy-10-oxo-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[9-methyl-5-(4-methylbenzoyl)oxy-10-oxo-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-methylbenzoate
PubChem CID4258824
Molecular FormulaC26H24N2O7
Molecular Weight476.49 g/mol
Exact Mass476.16
IUPAC Name[9-methyl-5-(4-methylbenzoyl)oxy-10-oxo-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC2OC3C(Oc4c(C)c(=O)ncn43)C2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H24N2O7/c1-14-4-8-17(9-5-14)25(30)32-12-19-20(35-26(31)18-10-6-15(2)7-11-18)21-24(33-19)28-13-27-22(29)16(3)23(28)34-21/h4-11,13,19-21,24H,12H2,1-3H3
InChIKeyRNKNDVPLZYXRLZ-UHFFFAOYSA-N
XLogP2.91
TPSA105.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [9-methyl-5-(4-methylbenzoyl)oxy-10-oxo-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-methylbenzoate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-3,4-bis[(4-methylbenzoyl)oxy]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 135409656
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
CID 22882839
[(2R,3S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 90969634
[(2R,4R,5R,6R)-5-(4-ethoxybenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-ethoxybenzoate;hydrochloride
CID 90669276
[(2S,3R,4R,5R)-4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 1273823
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl benzoate
CID 14652461
[(2R,3R,4S,5R,6S)-6-bromo-3,4,5-tris[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate
CID 134878301
[(2R,4R,5R,6R)-5-(4-tert-butylbenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-tert-butylbenzoate;hydrochloride
CID 90669274
[(2R,3R,4S,5R)-4-acetyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 7565814
[(2R,3S,5R)-3-(4-methylbenzoyl)oxy-5-(4-methylsulfanyl-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 66761339
[(2R,3R,4R)-5-acetyloxy-4-deuterio-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
CID 11421436
[(2S,3S,4S,5S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
CID 10837334

Frequently Asked Questions

What is the IUPAC name of [9-methyl-5-(4-methylbenzoyl)oxy-10-oxo-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-methylbenzoate?
The IUPAC name of [9-methyl-5-(4-methylbenzoyl)oxy-10-oxo-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-methylbenzoate (CID 4258824) is [9-methyl-5-(4-methylbenzoyl)oxy-10-oxo-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [9-methyl-5-(4-methylbenzoyl)oxy-10-oxo-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-methylbenzoate?
The canonical SMILES for [9-methyl-5-(4-methylbenzoyl)oxy-10-oxo-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OCC2OC3C(Oc4c(C)c(=O)ncn43)C2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [9-methyl-5-(4-methylbenzoyl)oxy-10-oxo-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-methylbenzoate?
The InChIKey is RNKNDVPLZYXRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O7/c1-14-4-8-17(9-5-14)25(30)32-12-19-20(35-26(31)18-10-6-15(2)7-11-18)21-24(33-19)28-13-27-22(29)16(3)23(28)34-21/h4-11,13,19-21,24H,12H2,1-3H3.
What are the key properties of [9-methyl-5-(4-methylbenzoyl)oxy-10-oxo-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-methylbenzoate?
[9-methyl-5-(4-methylbenzoyl)oxy-10-oxo-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-methylbenzoate has a molecular weight of 476.49 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [9-methyl-5-(4-methylbenzoyl)oxy-10-oxo-3,7-dioxa-1,11-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 4258824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).