carbon dioxide;4-(11-ethyl-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-3,5-dimethyl-1,2-oxazole

C25H30N4O3 — CID 161200720

IUPACcarbon dioxide;4-(11-ethyl-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-3,5-dimethyl-1,2-oxazole
SMILESCCCC(CCC)n1c2cc(CC)ncc2c2ncc(-c3c(C)noc3C)cc21.O=C=O
InChIInChI=1S/C24H30N4O.CO2/c1-6-9-19(10-7-2)28-21-12-18(8-3)25-14-20(21)24-22(28)11-17(13-26-24)23-15(4)27-29-16(23)5;2-1-3/h11-14,19H,6-10H2,1-5H3;
InChIKeyUUYCCQCDCRNDGS-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.98
Rot. Bonds7

About carbon dioxide;4-(11-ethyl-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-3,5-dimethyl-1,2-oxazole

carbon dioxide;4-(11-ethyl-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-3,5-dimethyl-1,2-oxazole (PubChem CID 161200720) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is carbon dioxide;4-(11-ethyl-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Namecarbon dioxide;4-(11-ethyl-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-3,5-dimethyl-1,2-oxazole
PubChem CID161200720
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Namecarbon dioxide;4-(11-ethyl-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-3,5-dimethyl-1,2-oxazole
SMILESCCCC(CCC)n1c2cc(CC)ncc2c2ncc(-c3c(C)noc3C)cc21.O=C=O
InChIInChI=1S/C24H30N4O.CO2/c1-6-9-19(10-7-2)28-21-12-18(8-3)25-14-20(21)24-22(28)11-17(13-26-24)23-15(4)27-29-16(23)5;2-1-3/h11-14,19H,6-10H2,1-5H3;
InChIKeyUUYCCQCDCRNDGS-UHFFFAOYSA-N
XLogP5.98
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze carbon dioxide;4-(11-ethyl-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-3,5-dimethyl-1,2-oxazole with MolForge

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Launch Full Analysis

Related Compounds

4-(11-ethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-3,5-dimethyl-1,2-oxazole
CID 140959607
3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-3-oxopropanenitrile
CID 118196475
[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-iodopyrrolo[3,2-b]pyridin-1-yl]-tri(propan-2-yl)silane
CID 123413559
2-[7-(3,5-dimethyltriazol-4-yl)-5-heptan-4-ylpyrido[3,2-b]indol-3-yl]propan-2-ol
CID 122688433
4-[3-iodo-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 118060174
methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate
CID 121412184
ethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-11-carboxylate
CID 130319903
5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazin-2-amine
CID 118059459
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(5-fluoro-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 118060196
5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylic acid
CID 118059601
4-(1-benzylpyrazolo[4,5-b]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole
CID 121375892
3,5-dimethyl-4-[3-methyl-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;ethane
CID 142558064

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-(11-ethyl-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-3,5-dimethyl-1,2-oxazole?
The IUPAC name of carbon dioxide;4-(11-ethyl-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-3,5-dimethyl-1,2-oxazole (CID 161200720) is carbon dioxide;4-(11-ethyl-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for carbon dioxide;4-(11-ethyl-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for carbon dioxide;4-(11-ethyl-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-3,5-dimethyl-1,2-oxazole is CCCC(CCC)n1c2cc(CC)ncc2c2ncc(-c3c(C)noc3C)cc21.O=C=O.
What is the InChIKey of carbon dioxide;4-(11-ethyl-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-3,5-dimethyl-1,2-oxazole?
The InChIKey is UUYCCQCDCRNDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O.CO2/c1-6-9-19(10-7-2)28-21-12-18(8-3)25-14-20(21)24-22(28)11-17(13-26-24)23-15(4)27-29-16(23)5;2-1-3/h11-14,19H,6-10H2,1-5H3;.
What are the key properties of carbon dioxide;4-(11-ethyl-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-3,5-dimethyl-1,2-oxazole?
carbon dioxide;4-(11-ethyl-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-3,5-dimethyl-1,2-oxazole has a molecular weight of 434.54 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;4-(11-ethyl-8-heptan-4-yl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 161200720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).