10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodec-3-en-5-one

C31H32N2O6 — CID 4099915

IUPAC10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodec-3-en-5-one
SMILESCOc1ccc(C(OCC2OC3CC2OC2NC(=O)C(C)=CN32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H32N2O6/c1-20-18-33-28-17-26(39-30(33)32-29(20)34)27(38-28)19-37-31(21-7-5-4-6-8-21,22-9-13-24(35-2)14-10-22)23-11-15-25(36-3)16-12-23/h4-16,18,26-28,30H,17,19H2,1-3H3,(H,32,34)
InChIKeyQXABOCBZPBNAKD-UHFFFAOYSA-N
MW528.61 g/mol
LogP4.15
Rot. Bonds8

About 10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodec-3-en-5-one

10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodec-3-en-5-one (PubChem CID 4099915) has the molecular formula C31H32N2O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is 10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodec-3-en-5-one.

Molecular Properties

Compound Name10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodec-3-en-5-one
PubChem CID4099915
Molecular FormulaC31H32N2O6
Molecular Weight528.61 g/mol
Exact Mass528.23
IUPAC Name10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodec-3-en-5-one
SMILESCOc1ccc(C(OCC2OC3CC2OC2NC(=O)C(C)=CN32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H32N2O6/c1-20-18-33-28-17-26(39-30(33)32-29(20)34)27(38-28)19-37-31(21-7-5-4-6-8-21,22-9-13-24(35-2)14-10-22)23-11-15-25(36-3)16-12-23/h4-16,18,26-28,30H,17,19H2,1-3H3,(H,32,34)
InChIKeyQXABOCBZPBNAKD-UHFFFAOYSA-N
XLogP4.15
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-hydroxy-5-methyl-1,2-dihydropyrimidin-6-one
CID 4182704
(1R,10R)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-5-one
CID 169436556
1-[(2R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7072407
(1R,2R,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3,6-dioxabicyclo[3.1.0]hexane
CID 22849380
7-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 71433804
(2S,3R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-methyloxirane
CID 10861318
1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 172642391
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14756973
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxophosphanium
CID 14606960
[(2S,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 92906881
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(dimethylamino)pyrimidine-2,4-dione
CID 57332429
1-[(2R,4S,5R)-4-(azidomethoxy)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 71733665

Frequently Asked Questions

What is the IUPAC name of 10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodec-3-en-5-one?
The IUPAC name of 10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodec-3-en-5-one (CID 4099915) is 10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodec-3-en-5-one.
What is the SMILES notation for 10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodec-3-en-5-one?
The canonical SMILES for 10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodec-3-en-5-one is COc1ccc(C(OCC2OC3CC2OC2NC(=O)C(C)=CN32)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodec-3-en-5-one?
The InChIKey is QXABOCBZPBNAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O6/c1-20-18-33-28-17-26(39-30(33)32-29(20)34)27(38-28)19-37-31(21-7-5-4-6-8-21,22-9-13-24(35-2)14-10-22)23-11-15-25(36-3)16-12-23/h4-16,18,26-28,30H,17,19H2,1-3H3,(H,32,34).
What are the key properties of 10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodec-3-en-5-one?
10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodec-3-en-5-one has a molecular weight of 528.61 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methyl-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodec-3-en-5-one is sourced from PubChem (CID 4099915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).