(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

C32H36N4O4 — CID 133067388

IUPAC(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
SMILESCCn1cc(C(=O)N2CCOCCOc3ccc(-c4c(C)noc4C)cc3Cc3cccc(c3)C2)c(C2CC2)n1
InChIInChI=1S/C32H36N4O4/c1-4-36-20-28(31(33-36)25-8-9-25)32(37)35-12-13-38-14-15-39-29-11-10-26(30-21(2)34-40-22(30)3)18-27(29)17-23-6-5-7-24(16-23)19-35/h5-7,10-11,16,18,20,25H,4,8-9,12-15,17,19H2,1-3H3
InChIKeyPJRIRLMVKHIKHP-UHFFFAOYSA-N
MW540.66 g/mol
LogP5.69
Rot. Bonds4

About (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

(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 (PubChem CID 133067388) has the molecular formula C32H36N4O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133067388
Molecular FormulaC32H36N4O4
Molecular Weight540.66 g/mol
Exact Mass540.27
IUPAC Name(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
SMILESCCn1cc(C(=O)N2CCOCCOc3ccc(-c4c(C)noc4C)cc3Cc3cccc(c3)C2)c(C2CC2)n1
InChIInChI=1S/C32H36N4O4/c1-4-36-20-28(31(33-36)25-8-9-25)32(37)35-12-13-38-14-15-39-29-11-10-26(30-21(2)34-40-22(30)3)18-27(29)17-23-6-5-7-24(16-23)19-35/h5-7,10-11,16,18,20,25H,4,8-9,12-15,17,19H2,1-3H3
InChIKeyPJRIRLMVKHIKHP-UHFFFAOYSA-N
XLogP5.69
TPSA82.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

[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
[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
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)-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
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
9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 133073668
(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-(1-methylindol-3-yl)methanone
CID 110068415
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
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
9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3,5,7,17,19-hexaen-15-yl-[5-[(4-methylpyrazol-1-yl)methyl]furan-2-yl]methanone
CID 110064968
2-(dimethylamino)-1-(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)ethanone
CID 110068361

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCn1cc(C(=O)N2CCOCCOc3ccc(-c4c(C)noc4C)cc3Cc3cccc(c3)C2)c(C2CC2)n1.
What is the InChIKey of (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?
The InChIKey is PJRIRLMVKHIKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4/c1-4-36-20-28(31(33-36)25-8-9-25)32(37)35-12-13-38-14-15-39-29-11-10-26(30-21(2)34-40-22(30)3)18-27(29)17-23-6-5-7-24(16-23)19-35/h5-7,10-11,16,18,20,25H,4,8-9,12-15,17,19H2,1-3H3.
What are the key properties of (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?
(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 has a molecular weight of 540.66 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133067388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).