5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-16-oxo-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-12-yl]-3,3-dimethyl-5-oxopentanoic acid

C30H35N3O6 — CID 133077821

IUPAC5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-16-oxo-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-12-yl]-3,3-dimethyl-5-oxopentanoic acid
SMILESCc1noc(C)c1-c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCN(C(=O)CC(C)(C)CC(=O)O)CCO2
InChIInChI=1S/C30H35N3O6/c1-19-28(20(2)39-32-19)22-8-9-25-24(16-22)15-21-6-5-7-23(14-21)29(37)31-10-11-33(12-13-38-25)26(34)17-30(3,4)18-27(35)36/h5-9,14,16H,10-13,15,17-18H2,1-4H3,(H,31,37)(H,35,36)
InChIKeyURVRHVIQBDWGAA-UHFFFAOYSA-N
MW533.63 g/mol
LogP4.39
Rot. Bonds5

About 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-16-oxo-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-12-yl]-3,3-dimethyl-5-oxopentanoic acid

5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-16-oxo-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-12-yl]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 133077821) has the molecular formula C30H35N3O6 and a molecular weight of 533.63 g/mol. Its IUPAC name is 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-16-oxo-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-12-yl]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-16-oxo-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-12-yl]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID133077821
Molecular FormulaC30H35N3O6
Molecular Weight533.63 g/mol
Exact Mass533.25
IUPAC Name5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-16-oxo-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-12-yl]-3,3-dimethyl-5-oxopentanoic acid
SMILESCc1noc(C)c1-c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCN(C(=O)CC(C)(C)CC(=O)O)CCO2
InChIInChI=1S/C30H35N3O6/c1-19-28(20(2)39-32-19)22-8-9-25-24(16-22)15-21-6-5-7-23(14-21)29(37)31-10-11-33(12-13-38-25)26(34)17-30(3,4)18-27(35)36/h5-9,14,16H,10-13,15,17-18H2,1-4H3,(H,31,37)(H,35,36)
InChIKeyURVRHVIQBDWGAA-UHFFFAOYSA-N
XLogP4.39
TPSA121.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-16-oxo-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-12-yl]-3,3-dimethyl-5-oxopentanoic acid with MolForge

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Related Compounds

5-(3,5-dimethyl-1,2-oxazol-4-yl)-12-(4-imidazol-1-ylbutanoyl)-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
CID 155994175
12-[2-(4-methylpiperazin-1-yl)acetyl]-5-pyridin-4-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
CID 110069750
N-[3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 133068124
[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 133071696
1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 133068191
(3-cyclopropyl-1-ethylpyrazol-4-yl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]methanone
CID 133067388
[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-(6-methyl-1-benzofuran-2-yl)methanone
CID 133071986
(6-chloroimidazo[1,2-a]pyridin-2-yl)-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]methanone
CID 133071788
5-(3,5-dimethyl-1,2-oxazol-4-yl)-15-[(2-fluorophenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene
CID 133067329
15-methyl-12-[2-(1-methylpiperidin-4-yl)acetyl]-5-pyridin-3-yl-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
CID 110066020
5-(4-propan-2-ylpiperazine-1-carbonyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
CID 110070690
5-(3-hydroxypiperidine-1-carbonyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
CID 110070693

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-16-oxo-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-12-yl]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-16-oxo-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-12-yl]-3,3-dimethyl-5-oxopentanoic acid (CID 133077821) is 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-16-oxo-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-12-yl]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-16-oxo-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-12-yl]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-16-oxo-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-12-yl]-3,3-dimethyl-5-oxopentanoic acid is Cc1noc(C)c1-c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCN(C(=O)CC(C)(C)CC(=O)O)CCO2.
What is the InChIKey of 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-16-oxo-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-12-yl]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is URVRHVIQBDWGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O6/c1-19-28(20(2)39-32-19)22-8-9-25-24(16-22)15-21-6-5-7-23(14-21)29(37)31-10-11-33(12-13-38-25)26(34)17-30(3,4)18-27(35)36/h5-9,14,16H,10-13,15,17-18H2,1-4H3,(H,31,37)(H,35,36).
What are the key properties of 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-16-oxo-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-12-yl]-3,3-dimethyl-5-oxopentanoic acid?
5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-16-oxo-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-12-yl]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 533.63 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-16-oxo-9-oxa-12,15-diazatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-12-yl]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 133077821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).